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Questions tagged [siesta]

For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.

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What are good test cases for benchmarking and scaling studies of SIESTA on up to a few thousand cores?

Subject says it all. I'm looking for SIESTA test cases suitable for benchmarking and scaling studies on clusters having up to a few thousand cores.
Gerardo Cisneros's user avatar
4 votes
0 answers
33 views

Questions about the speed of SIESTA code

I have experience with VASP and CASTEP, but since I need to use TRANSIESTA to calculate transport properties, I tried to use siesta. I heard that siesta is very fast and can handle large systems, but ...
xinbiao wang's user avatar
3 votes
0 answers
77 views

Current curve (Transiesta code)

What is the difference between this figure: and this figure:
Hananab's user avatar
  • 369
2 votes
0 answers
16 views

Siesta-grid generation time

Dear Siesta Users/Developers I use siesta with ASE to do a NEB job. In a NEB calculation, many image files are generated and each one should be converged. The most of time for my calculation is ...
Reza's user avatar
  • 21
2 votes
0 answers
36 views

SIESTA basis set optimization (Enthalpy vs total energy)

Using SIESTA for bulk Si (not optimized, downloaded from materialsproject.org), I am trying to optimize the DZP basis set using the PAO.EnergyShift parameter. ...
Mohamed Saleh's user avatar
2 votes
0 answers
41 views

Treatment of f-electrons in SIESTA

Please suggest me, how to treat pseudopotential and basis for f block elements like Sm in simulating Sm2O3. I used the psml pseudopotential from pseudo-dojo database, which gives quite accurate ...
sushil's user avatar
  • 329