Acceptable values for EDIFFG and EDIFF
Posted: Sun May 05, 2024 10:39 am
I want to calculate H2O molecule adsorption on SiO2(001) surface using Vasp 6.4.3. I chose EDIFFG= -0.02 and EDIFF=0.00001. Is this the correct choice or are there more optimal values. Please help me in this regard.
First I optimized the SiO2(001) surface with EDIFFG= -0.02 and EDIFF=0.00001 values.
First I optimized the SiO2(001) surface with EDIFFG= -0.02 and EDIFF=0.00001 values.