User Activity

  • Posted a comment on discussion Elk Users on Elk

    You can apply a saw-tooth electric field using: efieldc 0.0 0.0 0.1 A more sophisitcated way would be to use TDDFT with a constantly increasing vector potential, E=-1/c dA(t)/dt. This would be a nice feature to include in Elk: I'll add it to the next release -- thanks. Regards, Kay.

  • Posted a comment on discussion Elk Users on Elk

    Dear Gesgeron, You are attempting to optimize the lattice vectors of monolayer with a large vacuum. The code is lowering the energy by adjusting the length of the vectors, including in the direction of the vacuum. This is most likely why it is taking so many steps. Is this what you want, or did you intend to simply optimize the atomic positions? In this case you have to set latvopt 0 Regards, Kay.

  • Modified a comment on discussion Elk Users on Elk

    Hi Fawei, Here is the output from the Si GW example for the spectral function at...

  • Modified a comment on discussion Elk Users on Elk

    Hi Fawei, Here is the output from the Si GW example: The spectral function has to...

  • Posted a comment on discussion Elk Users on Elk

    Hi Fawei, Here is the output from the Si GW example: The spectral function has to...

  • Posted a comment on discussion Elk Users on Elk

    Dear Roger, As Michael pointed out, there was a bug in the rotation of the density...

  • Created a blog post on Elk

    Elk version 4.3.6 released

  • Posted a comment on discussion Elk Users on Elk

    Hi Dmitry, It is likely that QE uses time-reversal symmetry in addition to rotational...

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Username:
jkdewhurst
Joined:
2008-12-14 20:35:28

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  • Project Logo Elk   Last Updated:
  • Project Logo Starfish Massively parallel many-body Green's function calculator Last Updated:

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