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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How to set G-type AFM and U parameters in VASP when optimizing structure?

I am trying to reproduce results from research. In computation details part, it mentioned some setting about G-type AFM and Hubbard parameter: 1. A Hubbard parameter (U) of 5 eV was used to treat the ...
Tieyuan Bian's user avatar
2 votes
0 answers
31 views

Thermal conductivity of cylindrical Si nanowire is lower than expected

I am trying to recreate the results from this paper. Specifically, the nanowire I am testing is cylindrical with a cross-sectional area of 24 nm2 and a length of 10 nm. I am expecting a thermal ...
wienerwastaken's user avatar
1 vote
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35 views

Creating Monoclinic boxes with Packmol?

I am trying to reproduce this paper and the unit cell for the system is Monoclinic. I have already generated the surface, and now need to generate the waterbox that is placed in contact with the ...
Hemanth Haridas's user avatar
1 vote
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36 views

How to calculate the polarization caused by doping induced lattice distortion?

In this paper "Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer", the authors calculated the polarization of anatase ...
meTchaikovsky's user avatar