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exporting optaxxx to cif

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    job314
    wrote on 28 Feb 2025, 20:10 last edited by job314
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      job314
      wrote on 1 Mar 2025, 03:39 last edited by
      #2

      I suppose CIFPRT is for this purpose, I was just wondering if it will print the geometry of the last optimization cycle

      undefined 1 Reply Last reply 4 Mar 2025, 08:08
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        aerba Developer
        replied to job314 on 4 Mar 2025, 08:08 last edited by
        #3

        job314 Yes, it should print the geometry of the last optimization step. Please, be aware that the CIFPRT and CIFPRTSYM options are not as general as one would like them to be. For systems where the primitive and crystallographic cells differ, they may result in an incomplete list of atoms. In those cases, I recommend switching symmetry off with the SYMMREMO option in combination with TESTGEOM, just to generate the .cif files correctly.

        Alessandro Erba
        Professor of Physical Chemistry
        Department of Chemistry, University of Torino
        alessandro.erba@unito.it

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        4 Mar 2025, 08:08

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