Oct 18, 2023 · Description: ADDGRID determines whether an additional support grid is used for the evaluation of the augmentation charges. When ADDGRID=.TRUE. VASP uses an ...

Oct 31, 2023 · 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 ...

Jan 13, 2024 · While performing DFT+U+SOC calculation in VASP for the material Mn3Sb my calculation is not at all converging. Here I am attaching the necessary input files ...

May 6, 2024 · 1 Answer 1 · Lower POTIM, likely <0.01 · Use an adaptive step size method such as FIRE in VTST · Tighten your electronic convergence, the grid may play a role here ...

Jul 3, 2024 · This value is an indicator of the numerical error incurred by the grid integration. VASP. Using the LAECHG tag, it is possible to have VASP write the ...

Aug 19, 2023 · We have developed a fast algorithm for doing Bader's analysis on a charge density grid. The program (see below) can read in charge densities in the VASP CHGCAR ...

Mar 19, 2024 · MP uses ADDGRID = False, as the VASP manual states "please do not use this ... MP data does not include Virtual Crystal Approximation (VCA) calculations from VASP ...

Nov 14, 2023 · How to properly set hubbard parameter for a material if both transition elements and rare earth elements are present in VASP? ... ADDGRID= .TRUE. (Increase ...

Jul 23, 2024 · Using VASP. The all-electron density in VASP can be obtained using the LAECHG ... To prevent this, do not use ADDGRID=.TRUE. in your INCAR file.) The ...

Jul 22, 2024 · I am using VASP and vaspkit to plot Local Density of States. I am trying to ... ADDGRID= .TRUE. (Increase grid; helps GGA convergence). # LVTOT = .TRUE ...