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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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To output final structure STRU_ION_D when atoms are fixed and out_stru is set to be 0 in cell-relax calculation #198

Closed ZhouXY-PKU closed 2 years ago

ZhouXY-PKU commented 2 years ago

Sorry to open pull request again as deepmodeling/abacus-develop is already merged into abacusmodeling/abacus-develop right now.

https://github.com/abacusmodeling/abacus-develop/commit/14eb39d2fef7a8ea559db0cf90b89253c9630c85 (Fix: no output of STRU_ION file when atoms fixed (#1304) ) still have problem of not output final structure while doing atom-fixed cell-relax calculation (though can output structures during optimization process by setting out_stru=1) but it is not like all-atom-relaxed relax or cell-relax calculation do.

dyzheng commented 2 years ago

Ok, thanks for your contribution!