Tags: tool:dftqe

Questions & Answers (1-10 of 10)

  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 do I upload open shell molecules with multiplicity?

    Closed | Responses: 0


  3. 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...


  4. 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


  5. 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.


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

    Closed | Responses: 0


  7. 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...


  8. 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...


  9. How to make super cell?

    Closed | Responses: 0


  10. what are the requirement input files for band structure calculation in quantum espresso

    Closed | Responses: 0

    i found an error line "MPI_Abort " 

    some files are missing 




    but in input only two...