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loading force from DFPT #9

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loading force from DFPT#9

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@whzhangg
whzhangg
opened on Sep 13, 2019

Dear Tadano
Is it possible to load the DFPT force constant to the alamode code by manually preparing the .xml file?

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  1. ttadano commented on Sep 16, 2019

    @ttadano
    ttadano
    on Sep 16, 2019
    Collaborator

    You can convert a Quantum ESPRESSO .fc file to ALAMODE .xml file by using qe2alm.cpp in the tools directory.

    1. Edit Makefile in the tools directory.
    2. Create qe2alm binary via make.
    3. Run qe2alm in the foreground. The program will ask you the filenames of input fc file and output xml file.
    4. Load the created .xml file in anphon.

  2. whzhangg commented on Sep 16, 2019

    @whzhangg
    whzhangg
    on Sep 16, 2019
    Author

    I will try. I didn't notice this file before, Thank you.

  3. ttadano
    closed this as completedon Sep 18, 2019
  4. alamode-code
    locked and limited conversation to collaborators on May 6, 2021
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