I have a layered structure and I want to include van der Waals effect in optimization calculation. I ran calculation with GGA=PS and then added tag VDW_S6=0.75 and ran calculation again. I see no difference in my CONTCAR files. Which tag(s) I am missing here ? Can I vary VDW_S6 value to optimize ?
Any help would be greatly appreciated.
To include the van der Waals (vdW) effect in optimization calculations using the GGA=PS functional in VASP (Vienna Ab initio Simulation Package), you will need to use the GGA+vdW functional. This can be done by setting the XC tag to "GGA+vdW" in the INCAR file.
For example, to use the optB88-vdW functional for optimization, you can add the following line to your INCAR file:
XC = GGA+vdW
You can then vary the value of the VDW_S6 parameter to optimize the vdW interaction in your system. This parameter controls the strength of the vdW interaction and can be adjusted to improve the accuracy of the vdW energy.
I hope this helps! Let me know if you have any additional questions.
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