Concerning the calculation of forces in the DFT code VASP, do we have contributions on forces from DFT+U and spin-orbit coupling?
If yes, in which source file the contributions were implemented?
Thanks in advance.
DFT+U and SOC (spin-orbit coupling) are two types of correction that can be applied to DFT calculations to improve accuracy. DFT+U is a correction for the electronic interactions in strongly correlated systems, while SOC is a correction for the spin-orbit interaction, which is important for systems with heavy elements.
It is possible to perform DFT+U and SOC calculations with VASP by using the appropriate input files and settings. The forces are calculated by VASP as the derivative of the total energy with respect to the atomic positions. These forces can be corrected by including DFT+U and SOC in the calculations.
Ponniah Vajeeston ， thank you, sir, from this source file force.F of VASP, we can see the calculation of Hellman Feynman forces. However, it appears there is no information on DFT+U and SOC. I suppose there should be some additional term, at least for DFT+U, due to the double counting terms. Are those included in VASP?