Further improvement of ```Fix: no output of STRU_ION file when atoms fixed (#1304)``` in deepmodeling/abacus-develop

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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Closed ZhouXY-PKU closed 2 years ago

ZhouXY-PKU commented 2 years ago

Further improvement of https://github.com/abacusmodeling/abacus-develop/commit/14eb39d2fef7a8ea559db0cf90b89253c9630c85 (Fix: no output of STRU_ION file when atoms fixed (#1304) ) and https://github.com/deepmodeling/abacus-develop/issues/1276 (Issue: No output of STRU_ION_D and STRU_ION#_D for only-cell-relaxed cell-relax calculation).

To output STRU_ION_D even if out_stru is not set to be 1.

dyzheng commented 2 years ago

Thanks for your contribution, https://github.com/deepmodeling/abacus-develop/pull/1304 would be merge into abacusmodeling soon~