I am trying to calculate piezoelectric coefficient of 2d materials with quantum espresso software. I already calculated polarization using barry phase . Now how to calculate polarization change of the material?
Can you share the procedure for the berry phase calculations or any article related to it
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Dear all, I want to calculate bader charge transfer of an atom deposited on a 2D material. How can I do that using quantum espresso?
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Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...
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Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...
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Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
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In some data sources it has been grouped in Q1 and some shows it is Q2.
29 July 2024 4,227 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
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The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
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