How to obtain energy vs volume data?

Elk Users
yuanjun
2011-11-28
2013-06-11
  • yuanjun

    yuanjun - 2011-11-28

    Hi everyone,
    I'm new to elk. I don't know how to get energy vs volume data…
    Do we generate a loop, where we vary the lattice constant from a to b, and at each lattice constant we do a tasks=0 to get the energy vs volume data?…

    Please help…

    Thanks!
    Yuanjun

     
  • Markus

    Markus - 2011-11-28

    Hi Yuanjun,

    that's what you do. You can prepare an elk.in template and change the scale value with some bash (using sed) or python script. This will make life a bit easier.

    Regards,
    Markus

     
  • yuanjun

    yuanjun - 2011-11-28

    Thank you Markus!

     
  • Chr.

    Chr. - 2011-12-11

    Dear all,

    I am going to let ELK calculate energy/volume data for lanthanumdichalcogenides. I'm new to "calculating", but know that one has to check results against another method, if possible. I have read that it can be dangerous to use e.g. Siesta for energy/volume tasks due to its pseudopotentials and thus one should prefer "ultrasoft" potentials. Can You please give an advice which tool to use for comparison?

    Thank You in andvance, Christian

     
  • Markus

    Markus - 2011-12-12

    Dear Christian,

    checking your results against other methods or codes is always a good thing to do. However, you have to be sure that you use your methods correctly, and there are subtle difficulties with both FLAPW or pseudopotential/plane-wave methods. Personally, I use Quantum Espresso (with my own pseudopotentials if necessary), GPAW, and SPRKKR for comparison or production - this depends on the question I have and which method is the most suitable one to answer it.

    Regards,
    Markus

     
  • boutaiba

    boutaiba - 2013-01-28

    Dear ELK users,
    I'm new user of elk code. im trying to optimaze lattice parametter and i'm searching where we vary the lattice constant, and if we do that with a tasks=0 to get the energy vs volume data?
    thinks for helps.

     

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