Tags: tool:dftqe

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  1. How to make super cell?

    Closed | Responses: 1


  2. 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...


  3. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.  Users are...

  4. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...

  5. How do I upload open shell molecules with multiplicity?

    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. 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...


  8. 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.


  9. 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...


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

    Closed | Responses: 0


  11. 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


  12. 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...