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VASP versus quantum ESPRESSO

  1. Feb 11, 2010 #1
    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
     
  2. jcsd
  3. Feb 14, 2010 #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.
     
  4. Feb 14, 2010 #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.
     
  5. Feb 15, 2010 #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
     
  6. Feb 25, 2010 #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
     
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