Quasi-particles of a 2D system: Difference between revisions
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The first step would be as usual to perform a non-self-consistent DFT calculation of MoS2 (using for example Quantum ESPRESSO). Here, you can directly download the QE files from [https://media.yambo-code.eu/educational/tutorials/files/MoS2_HPC_tutorial.tar.gz]. | The first step would be as usual to perform a non-self-consistent DFT calculation of MoS2 (using for example Quantum ESPRESSO). Here, you can directly download the QE files from [https://media.yambo-code.eu/educational/tutorials/files/MoS2_HPC_tutorial.tar.gz]. | ||
Once completed the extraction, move inside the <code> 00_QE-DFT < | Once completed the extraction, move inside the <code> 00_QE-DFT </code> folder and then convert QE data into a convenient format for Yambo. Just as a reminder, to convert, run the <code> p2y </code> executable to generate the uninitialised <code> SAVE </code>. | ||
cd 00_QE-DFT/mos2.save | cd 00_QE-DFT/mos2.save | ||
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Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type | Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type | ||
yambo | |||
yambo | |||
==Step 2: GW parallel strategies== | ==Step 2: GW parallel strategies== | ||
Revision as of 15:05, 7 May 2023
In this tutorial you will compute the quasiparticle corrections to the band structure of a free-standing single layer of MoS2. Aim of the tutorial is to learn how to efficiently run a GW simulation in a 2D material based on: -Acceleration techniques of GW in 2D systems -Parallelization techniques
In the end, you will obtain a quasiparticle band structure based on the simulations, the first step towards the reproduction of an ARPES spectrum. Beware: we won’t use fully converged parameters, so the final result should not be considered very accurate.
Step 1: Initialization
The first step would be as usual to perform a non-self-consistent DFT calculation of MoS2 (using for example Quantum ESPRESSO). Here, you can directly download the QE files from [1].
Once completed the extraction, move inside the 00_QE-DFT folder and then convert QE data into a convenient format for Yambo. Just as a reminder, to convert, run the p2y executable to generate the uninitialised SAVE .
cd 00_QE-DFT/mos2.save p2y
Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type
yambo