Fermi surface data format

  • Andrei

    Andrei - 2011-05-10


    I am now working on dHvA data analyze and so trying to find the way of extremal crossing of FS calculation. It seems that this problem could be solved, but output format of FS have to be modified a little. Is there any way to convert OpenDX or XCrysDen output to XYZ format ? Or where could I find detail description of those formats to write small program that will do this ? Thank you in advance,

  • John Kay Dewhurst

    Hi Andrei,

    The Fermi surface output of Elk for task=101 is not formatted for any particular external package. Rather it's formatted in the simplest way, namely

    x y z e_1 e_2 ... e_n

    where n is the number of bands to include in the plot, given by the variable nstfsp. This way you can produce a band-resolved Fermi surface plot: see the example 'MgB2-Fermi-surface'

    You can also use 'task=100' which is not band resolved: see the example 'Al-Fermi-surface'



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