Questions tagged [reproducing-data-from-papers]

When there's a calculation or data in a paper that the user is trying to reproduce.

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2 votes
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How to include the spin-orbit coupling strength of only two or three elements in VASP?

I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says: "To understand the origin of the SIAin monolayer MnBi2Te4, we performed the ...
liao guo's user avatar
3 votes
0 answers

Problems with Lennard Jones potential parameters reading [closed]

So I was given this link, and was happy that I have now the epsilons and sigmas that I can use in Lennard-Jones potential calculations, but found out that the information in other sources is very ...
John T's user avatar
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11 votes
0 answers

How to solve general wave equation and dispersion relation using Fourier series? [closed]

In this paper (open access), the authors used Fourier series with most general wave equation to find the dispersion relation. I am presenting some main equations as snippets to depict their solution. ...
Siddhant Singh's user avatar
10 votes
1 answer

Understanding the rigorous bridge between atomistic and coarse-grained simulations

I am currently reading this paper by Noid et. al. on the rigorous bridge between atomistic and coarse-grained simulations. In the paper, he defined a linear map from the atomistic coordinates and ...
megamence's user avatar
  • 4,101
11 votes
1 answer

Unable to recreate data for benzene from paper in GROMACS 2020.5

I have been trying to simulate benzene in OPLSS-AA forcefield as per this paper: I have been at a loss, since I believe I have everything running as per the ...
megamence's user avatar
  • 4,101
12 votes
0 answers

Inconsistent data of chemical potential from different papers [closed]

I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. The U ...
Binh Thien's user avatar
  • 1,995