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Jul 1, 2024 · ISIF also determines which degrees of freedom (ionic positions, cell volume, and cell shape) of the structure are allowed to change.
Nov 10, 2023 · I understand that using ISIF = 3 allows for relaxation of both atomic positions and cell shape/volume, while ISIF = 4 keeps the volume fixed during relaxation.
Jun 6, 2024 · Dear community, I am working on a 2D monolayer of FeBr₂ with a reduced stoichiometry, i.e., Fe₁Br₁ (7 Fe atoms and 7 Br atoms).
Dec 9, 2023 · According to VASP manual, the ISIF tag determines whether the stress tensor is calculated and which ionic degrees of freedom are varied. Suppose that I want ...
Dec 6, 2023 · After the relaxations are completed, this option makes vasp start again, turning off relaxations and turning on tetrahedron integration with bloech correction.
Sep 27, 2023 · In VASP, the order in which you calculate properties can depend on your specific research goals and the system you are studying.
Mar 1, 2024 · Modify the INCAR and set ISIF=4 to ensure VASP does not relax the cell volume. Execute VASP using the previous KPOINTS and POTCAR , and newly generated INCAR ...
Dec 7, 2023 · Then relax the atomic positions only, keeping lattice vectors fixed (e.g., using ISIF = 2 in VASP). 4. Use the above relaxed strained structure to calculate the ...
Mar 25, 2024 · This note discusses the various iterative convergence criteria (thresholds) that DFT calculations must satisfy for their electronic and ionic loops to break.
Oct 11, 2023 · IBRION=2, for using the conjugate-gradient algorithm · ISIF=3, for change of internal parameters, shape and volume at the same time · NSW=15, max number of ionic ...
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