Optimizing Pseudopotentials in SIESTA for Accurate Simulations

  • Thread starter sadz007
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In summary, the conversation is between two individuals, one of whom is a beginner seeking help with finding the pseudopotential for different elements using the software Seista. They are specifically looking for suggestions on how to find the best pseudopotential and if there are any parameters that need to be changed for more accuracy. The other person is also a beginner in Seista and is seeking help with finding a drawing software or an input file for the crystal structure of gold nanoparticles.
  • #1
sadz007
1
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Hello , is there anyone to help me.
I'm just a beginer. I was trying to find out the pseudopotential for different elements.
Do you have any suggetions ? I am using seista for this.
I'll be greatful if you can help me.

My problems are.

1. How to find out the best pseudopotential ?
I'm varing the cutoff radius and the electronic configuration, is there any parameters which is to be changed to get a more accurate pseudopotential ?
 
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  • #2
hi, i am a beginner in siesta. can some suggest me a drawing software for the cyrstal structure of gold nanoparticle in siesta. or can some one send me a input file for the crystal structure of gold nanoparticles.??
 

What are pseudopotentials?

Pseudopotentials are a mathematical approximation used in electronic structure calculations to simplify the complex interactions between electrons and atomic nuclei. They replace the full potential of the atomic nuclei with a simpler potential that still captures the important features of the electronic structure. This allows for faster and more accurate calculations.

How are pseudopotentials used in SIESTA?

In SIESTA, pseudopotentials are used to reduce the computational cost of solving the Kohn-Sham equations in density functional theory (DFT). They replace the nuclear potential of the atoms with a simplified potential, which reduces the number of electrons and orbitals that need to be considered in the calculations.

What types of pseudopotentials are available in SIESTA?

SIESTA offers both norm-conserving and non-local pseudopotentials. Norm-conserving pseudopotentials preserve the norm of the wavefunction, while non-local pseudopotentials are more accurate but more computationally expensive. SIESTA also allows for the use of ultrasoft and projector-augmented wave (PAW) pseudopotentials.

How are pseudopotentials generated in SIESTA?

Pseudopotentials in SIESTA can be generated using the atomic data provided by the user or by using predefined pseudopotential libraries. The program ATOM, included in the SIESTA package, can also be used to generate custom pseudopotentials.

What are the advantages of using pseudopotentials in SIESTA?

The use of pseudopotentials in SIESTA allows for faster and more efficient calculations of electronic structures, making it possible to study larger and more complex systems. Pseudopotentials also reduce the basis set size, which can improve the accuracy of calculations and reduce the computational cost. Additionally, SIESTA offers the option to use different types of pseudopotentials, allowing for more flexibility in calculations.

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