Closed kirk0830 closed 2 months ago
I think structure and properties (with atom information like constraints, mulliken charge and magnetic moments projected to each atom) should all be print-out or have a copy in running*.log, which is much easier for third software to interface with abacus. Now, ASE cannot read any constraints, charge and magnetic moments from ABACUS output results.
@pxlxingliang Could you please comment?
It is best not to modify the name of some commonly used file, like: running_scf.log and STRU_ION_D. Most of the post process soft will use them.
Background
Present files output:
Describe the solution you'd like
Quantum ESPRESSO outputs structure in stdout, CP2K outputs structure in appending way to *-pos-1.xyz.
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