Which code has superior pseudopotentials for ab initio quantum calculations?

[Physicslad78]

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

 

[wsttiger]

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.

 

[Useful nucleus]

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.

 

[Physicslad78]

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

 

[Modey3]

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