Berry phase calculation for polarization value

Posted In DFT (Quantum Espresso)
  • Hwa Seob Choi 1 month ago

    I find that the Quantum Espresso can do the Berry phase calculation to get polarization value.

    But I don't know how to perform in here.

    Please let me know how to calculate it.

    Thanks.

  • Materials Square 4 weeks ago

    Dear Mr. Hwa Seob Choi 

     

    Hello, thank you for using our service. 

    Berry phase calculation is not yet supported as the UI conveniently, but you can proceed with the calculation by manually entering keywords. 

    You can use the 'Manual' input by modifying the input script textarea of the 'Quantum Espresso' module. (left-bottom) 

    First, in the '&CONTROL' namelist,' lberry=.TRUE.'  After manually set up other settings required for the calculation, and start calculating.   

     

    For more information, please refer to the description of the lberry keyword in the following link and other keywords, such as gdir and nppstr, needed for calculating the Berry phase. 

    https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm171     

     

    After finishing, click the 'Update Status' button and click the 'Job ID' located next to the 'Successfully finished' message. 

    Then you can download the results raw-file.   

     

    If you have further questions to MatSQ team, please send me a message using the chat button, which can be found on the right-bottom of the webpage. You can use Korean if you want.  

     

    Thank you.

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