Hello,
I am trying to run calculations with r2SCAN with D4 vdW corrections. I already compiled vasp.6.4.4 with D4 module. To run r2SCAN-D4, I first run D4 module to get vdw parameters needed for VASP and then run VASP and enable D4 corrections. I suppose my total energy should be the sum of r2SCAN and D4 correction, i. e., I can run VASP with r2SCAN to get E1. The run D4 module to obtain E2 and sum the energies: Etot=E1+E2. Finally, this value should be the same as when I ran VASP with D4 correction in it. However, I obtain different results which make me wonder why. I would appreciate it if you could explain what could have been wrong in my calculations.
Thanks,
Mehdi
