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Plotting pseudopotential

  1. Dec 28, 2008 #1

    I have some generated pseudopotentials, which I have taken them from different sources, one of them octopus.

    I need to plot the pseudos, can anyone let me know how to do it?

  2. jcsd
  3. Dec 30, 2008 #2


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    I think that usually there are a few different potentials (for different ell values) in the pseudopotential file. There is also usually a header that gives info about the pseduopotential and (I think) the radial grid.

    So, following the header there will be a bunch of numbers (for example, in the pseudopot files I've seen they are organized as 2001 numbers in groups of three on 667 different lines or something). These numbers are the values of the first pseudopotential for the first value of ell at the radial grid points r(1) through r(2001), where r(i) is the radial grid. So, you can plot r(i) versus V(i) for the first ell, then the second, then the third, etc.

    the numbers giving the value for the next ell of the pseudopot usually follow right after the last after a line break and a note indicating the value of ell.
  4. Dec 30, 2008 #3
    Hello olgranpappy,

    Thank you for replying. But, as I am far from good knowledge of pseudos, I enclose a header of a pseudo, could you let me know, which parts are to be noticed as r?

    Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
    30.00000 12.00000 940714 zatom, zion, pspdat
    1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
    0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
    .00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
    1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
    .00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
    2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
    .00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
    1.15218502894270 6.10618224848563 8.15048456897772 rchrg,fchrg,qchrg
    0 =l for Troullier-Martins pseudopotential
  5. Dec 30, 2008 #4


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    Sorry, I'm not sure. The information about the grid might not be in the header. You should look in the documentation of the program used to create the pseudopotential. For example, the code OPIUM can be used to create pseudopotentials and the documentation


    contains information about the r-grid in the [GRID] section.
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