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Oct 18, 2024 · Analyzing transition states · Setting IBRION = 40 , you can start from a transition state and monitor the energy along an intrinsic-reaction coordinate (IRC).
Aug 24, 2024 · Molecular dynamics calculations are activated by setting IBRION=0. For phonon calculations (IBRION=5 or IBRION=6) with symmetry enabled (ISYM>0), the use of ...
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May 6, 2024 · I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.'
Sep 16, 2024 · IBRION = 2 ! -1 for NSW = 0... 2 for conjugate gradient algorithm... determines how the ions are updated and moved (IBRION = 0 for AIMD) (IBRION = 1 for ...
Oct 7, 2024 · If you ask chatgpt the origin of the vasp flag “IBRION” and it tells you it comes “ion” and “brion” which may derive from someone's name + the word ion.