Which code has superior pseudopotentials for ab initio quantum calculations?

In summary, the conversation discusses the use of VASP and ESPRESSO codes for ab initio quantum calculations in computational physics. While both are plane-wave / pseudopotential codes, VASP has more features and is faster, but ESPRESSO is free. The use of abinit and the Tight binding model is also mentioned. VASP is recommended for technical support and has good pseudopotentials, while CASTEP may not converge as well.
  • #1
Physicslad78
47
0
Guys, I have a questiom. Which do you think is better to use when it comes to ab initio quantum calculations the VASP code or the ESPRESSO code. I am a beginner in computational physics and I would like to know the difference. If you can help me in that, I would more than grateful.

Thanks
 
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  • #2
I don't use either (I use LAPW method), but their both plane-wave / pseudopotential codes. I think that VASP is supposed to have a bit more bells and whistles (which may be of help since you say that you're a newbie). The upside to ESPRESSO (or PWscf) is that it's free.

Maybe you would want to take a look at abinit as it's also free.
 
  • #3
I've also heard from some colleagues that VASP is much faster than ESPRESSO but I did not test this myself.
If you need technical support, so probably VASP is the way to go.
 
  • #4
Thanks a lot guys. I am trying to reproduce some results.I will try using ESPRESSO.. I am trying to implement the Tight binding model...Is there anywhere I can look at that can help me in doing that?


Thanks again
 
  • #5
VASP also has some of the "best" USPP and PAW pseudopotentials made. They converge really well with plane-wave cutoff energy. I can't say the same for other plane-wave codes like CASTEP.

modey3
 

1. What is the difference between VASP and quantum ESPRESSO?

VASP (Vienna Ab initio Simulation Package) and quantum ESPRESSO are both computer programs used for electronic structure calculations in materials science. VASP is based on the density functional theory (DFT) approach, while quantum ESPRESSO uses both DFT and the plane wave pseudopotential method. Additionally, VASP allows for the simulation of larger systems with more accurate results, while quantum ESPRESSO is more efficient for smaller systems.

2. Which program is more accurate for electronic structure calculations?

Both VASP and quantum ESPRESSO are highly accurate for electronic structure calculations, but their accuracy depends on the specific system being simulated. VASP tends to be more accurate for larger systems, while quantum ESPRESSO may be more accurate for smaller systems. Both programs also offer different levels of accuracy that can be adjusted by the user.

3. Are there any major differences in the user interface between VASP and quantum ESPRESSO?

Yes, there are some differences in the user interface between VASP and quantum ESPRESSO. VASP has a more user-friendly interface with a graphical user interface (GUI) that allows for easier input and visualization of results. Quantum ESPRESSO, on the other hand, has a more command-line based interface and may require more knowledge of programming languages such as Fortran.

4. Which program is better for simulating specific materials?

The choice between VASP and quantum ESPRESSO for simulating specific materials depends on the specific properties and systems being studied. VASP is better suited for larger systems and can handle more complex structures, while quantum ESPRESSO may be better for smaller systems. It is recommended to consult with experts or perform benchmark tests to determine which program is more suitable for a specific material.

5. Can VASP and quantum ESPRESSO be used together?

Yes, VASP and quantum ESPRESSO can be used together in a complementary manner. For example, VASP can be used to simulate larger systems and then the results can be used as input for quantum ESPRESSO to perform more accurate calculations on smaller regions of interest. This approach can provide more accurate results while also saving computational time.

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