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.
Acceptable values for EDIFFG and EDIFF
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Re: Acceptable values for EDIFFG and EDIFF
Besides what is mentioned at EDIFF and EDIFFG, it is difficult to be more specific. The most appropriate values for EDIFF an EDIFFG may depend on the system and purpose. The best is to choose a smaller value for EDIFF and/or EDIFFG and see if this leads or not to a difference in the adsorption energy and geometry.