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ulissigroup / vasp-interactive

GNU Lesser General Public License v2.1
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Critical issue with atom position writing #9

Closed alchem0x2A closed 2 years ago

alchem0x2A commented 3 years ago

For some systems (with constraints) the position written to STDIN seems incorrect

below are the positions for same image read from normal vasp and vasp-interactive

image image

the issue could be related with internal atom sort in ase, and gives erroneous forces on the structure.

alchem0x2A commented 3 years ago

10 adds fix to this but keep the issue open

alchem0x2A commented 2 years ago

fixed