Home › Forums › geometry optimization › step 3 : position optimization › calculation=’relax’

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  • March 24, 2025 at 12:52 pm #12403
    Naime
    Participant

    After running the ‘relax’ calculation, there were no changes in the output file, and the pressure remained the same as before.

    March 26, 2025 at 8:07 am #12404
    Naime
    Participant

    I resolved the issue. I had forgotten to change calculation=’scf’ to calculation=’relax’ in the &CONTROL block.

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