Nov 30, 2023 · Additionally, the ISYM tag determines the symmetry operations applied to quantities such as the electronic charge density, Kohn-Sham orbitals, etc, during the ...

1 day ago · ISYM VASP : UT theoretical chemistry code forum - University of Texas at Austin ... · 使用VASP和Lobster计算COHP和COOP 说在前面. 本教程适用于对VASP 有初步掌握，会 ...

Sep 16, 2024 · This section explains the VASP workflow to calculate occupied and unoccupied one-electron orbitals, as well as all necessary input files for Cc4s.

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

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).

Oct 22, 2024 · Currently, this Calculator only works for ISYM=0 calculations since we cannot guarantee that our externally defined symmetry operations are the same as VASP's.

Aug 8, 2024 · Is it compulsory to invoke ISYM tag for doing phonon calculations in VASP? When I included ISYM=0 (idea obtained from the tutorials), it started calculating ...

Dec 19, 2023 · ISPIN = 2 ISYM = -1 LSORBIT = .TRUE. LNONCOLLINEAR = .TRUE. ICHARG = 2 ... Running VASP. The vasp_ncl binary must be used, not the vasp_std one. Expect ...

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 ...