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May 23, 2024 · IBRION=1: ionic relaxation (RMM-DIIS). For IBRION=1, a quasi-Newton (variable metric) algorithm is used to relax the ions into their instantaneous groundstate.
Apr 19, 2024 · From VASP Wiki. IWAVPR = 0 | 1 | 2 | 3 | 10 | 11 | 12 | 13. Default: IWAVPR, = 2, if IBRION=0 (MD) and 1,2 (relaxation). = 0, else (static calculation) ...
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May 8, 2024 · The setup for a dimer calculation is similar to a regular VASP calculation. ... IBRION=3. POTIM=0. Some value of IOPT (2 is recommended). Initial POSCAR: This ...
Feb 2, 2024 · ... IBRION = 1 NSW = 200. vasp · numerical-convergence · Share. Share a link to this question. Copy link. CC BY-SA 4.0. Cite. Improve this question. Follow. Follow ...
Apr 25, 2024 · The VASP parameters include ibrion/nsw options that will cause each call to VASP to use the internal geometry optimiser; In the Python script you use an ASE ...