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  1. Cu simulation!

    Closed | Responses: 0

    I want to simulate the surface of copper using quantum espresso and I need to upload the file. My question is that is there any particular format in which I should write my...

  2. How to include pseudo potentials in dftqe? How to make usage of parallel nodes?

    Closed | Responses: 0

    I am facing big problem with inclusion of psudopotentials for certain atomic species. I thought that there is no provision in this tool to include pseudo potentials.

    Some examples...

  3. How to include spin-polarized calculation in dftqe with this tool?

    Closed | Responses: 0

    Dear users, i have a question about this tool? How to include Spin-polarized calculation in dftqe with this tool?

    please guide me, Reza

  4. Is it possible to calculate phonon dispersion here?

    Closed | Responses: 1


    Is it possible to calculate phonon dispersion here? Programm stops at 15% and never goes through.

  5. Is there any way to have a full QE input parameters with this tool ?

    Closed | Responses: 0

  6. raman calculation?

    Closed | Responses: 2

    Hi everybody

    I´m wondering if Raman spectra calculations are implemented in this version of QE. I already managed to produce nice phonon dispersion curves, but I understand that...

  7. Why are there only three components in the stress tensor?

    Closed | Responses: 1

    I try to simulation nickel under stress by changing the input cell geometry. However, in the data section of the final result, under “—- Final stress —-”, there are only..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.