Using QE for bandgap calculations

Computational Materials Physics › Forums › chapter forum : DFT (2) › Using QE for bandgap calculations

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  • October 10, 2017 at 7:07 pm #2320
    Claude
    Participant

    After doing the Halite calculations (I followed the tutorial on the Quantumwise site), I tried the bandstructure calculation of Si as shown on the Quantumwise site tutorials. However, I did not succeed. Is there a reason why it could not work? Or should it work as found on their website? …

    October 12, 2017 at 5:14 pm #2422
    Gupta
    Participant

    sir, I have run the scf file of Si for quantum espresso and have calculated the phonon dispersion curve for this by using tutorials available at the quantum espresso site.. But could not found the input file for band structure. If You have then you may send it to me.

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