Top new questions this week:
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I have performed the DFT calculation for Silicon in Quantum ESPRESO. I have tried to calculate the electronic band structure, the shape of wiggles of bands are mostly matching but the energy values ...
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I am a beginner and have performed the DFT calculation in Quantum ESPRESSO for calculation of the direct and indirect bandgap of Silicon. I found the indirect bandgap to be 0.6551 eV. Now, I have ...
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How to build the matter modeling model with appropriate tools?
When we perform matter simulation with first-principles calculation, building a reasonable model always be the very first and important ...
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I am doing DFT calculations with pw.x executable in Quantum Espresso. For this we have to choose right K-points grid in order to perform error-less calculation. But I have no idea about how can I ...
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I am currently new to DFT calculations in Quantum ESPRESSO. Though, I have read some research papers for determining spin polarization and Half-metallicity in certain Heusler alloys. These research ...
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Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$.
The objective was to predict the magnetic moment of the above complex.
I predict ...
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I am a beginner and newly started running DFT calculations to find out the electronic band structure of certain materials in Quantum ESPRESSO. But we have to select the pseudopotential for running the ...
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Greatest hits from previous weeks:
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After obtaining the Kohn-Sham orbitals from a plane-wave-based self-consistent-field calculation, the dipole matrix elements could be calculated in order to determine electro-optical properties such ...
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There are many open databases and projects that allow you to access computed crystal structures of experimentally known compounds, registered in the Inorganic Crystal Structure Database (ICSD). These ...
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I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...
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Within Born-Oppenheimer approximation, the motion of atomic nuclei are considered as being separated from the electrons movement. Although in general this approximation is valid for a high number of ...
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For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
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I am studying a material which was first discovered in the early 1960s. It was reported then that it crystallized in the hexagonal $P6_3/mmc$ space group. Recently the material was synthesized again ...
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In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
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Can you answer these questions?
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I'm new to the Quantum ESPRESSO package. There are articles outlining the procedure of indirectly simulating the P-E loop of piezo-electric materials via berry phase calculations.One procedure is ...
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I'm new to molecular dynamics and DFT. The aim was to study the Raman spectra of a molecule in a medium. As we know the Raman spectra of a molecule change due to the induced polarization in the ...
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I'm afraid this question might be too basic or too naive or both, but here goes!
For optical diffraction by periodic nano-structures (gratings, semiconductor manufacturing metrology) the rigorous ...
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