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paulsaxe
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Mar 3, 2025
paulsaxe
commented
- Fixed issue with periodic cells with symmetry and primitive cells that caused problems with e.g. charges and spins.
- Added RMSD and displacement between initial and final structure in optimization.
- Added to output and put key results in tables to make easier to read.
Cleaned up output putting key results in tables.
* Fixed issue with periodic cells with symmetry and primitive cells that caused problems with e.g. charges and spins. * Added RMSD and displacement between initial and final structure in optimization. * Added to output and put key results in tables to make easier to read.
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