Oct 23, 2023 · It is also possible to use phonopy to use the results of a density-functional-perturbation theory calculation done with VASP. Mind: IBRION=7 or 8 are supported ...

Oct 23, 2023 · IBRION=5, all atoms are displaced in all three Cartesian directions, resulting in a significant computational effort even for moderately sized high-symmetry ...

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 ...

Feb 29, 2024 · In VASP and to my knowledge, only stress-strain method is applied and it is accessible when you set IBRION=6 and ISIF>=3 , according to VASP Docs: The ...

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 ...

Dec 6, 2023 · -p: name of the vasp command ("vasp" by default). You can include addition ... IBRION = 2 ISIF = 3 ENMAX = 400 EDIFF = 1e-6 EDIFFG = 1e-4 KPPRA = 1000 ...

Jan 31, 2024 · Hi everyone,. I have calculated dynamical matrix using Density Functional Perturbation theory (IBRION=8) using VASP for phonon calculations. The system is ...

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 ...

Jun 10, 2024 · The ionic part of the static dielectric constant. Present when it's a DFPT run (LEPSILON=TRUE) and IBRION=5, 6, 7 or 8. property ...