Oct 17, 2024 · The accuracy of forces can also be sometimes further improved by specifying ADDGRID=. ... 5, but the same grid as PREC=Accurate in VASP.6. However, the double ...

Jul 31, 2024 · The ADDGRID=TRUE should not be set without careful testing. A practical way to check for convergence is to monitor the Γ point (q=0) optical mode frequencies ...

May 6, 2024 · I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.'

8 days ago · To calculate Bader charges in VASP, you need to run the SCF calculation in the usual way, but including the following tag in the INCAR file: LAECHG = .TRUE.

8 days ago · Using VASP. The all-electron density in VASP can be obtained using the LAECHG tag in the INCAR file. VASP writes two files, AECCAR0 and AECCAR2 , containing ...

Mar 19, 2024 · Ensure that you have used a sufficient number of k-points in your calculations (higher k-point density helps in obtaining a more accurate DOS).

Feb 29, 2024 · Elastic constants can be calcualted in one of two approaches. First is via the stress-strain relationship, and the second is by strain-energy relationship.

Jan 30, 2024 · ADDGRID= .TRUE. (Increase grid; helps GGA convergence). # LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not). # LVHAR = .TRUE. (Write ...

Mar 6, 2024 · You can add as many as you want. Be careful: there is no check for inconsistency. NOTE2: You can remove VASP files after the generation with the option -- ...

May 15, 2024 · ADDGRID= .TRUE. (Increase grid; helps GGA convergence) LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not) LVHAR = .TRUE. (Write ionic + ...