Hi
I will simulate water and [emim]Cl by Car–Parrinello molecular dynamics. What parameter should I put in the input file of the ion part?
Please advise me which values to select for k-points of water and [emim]Cl, if is necessary? I got many error from my input file.
best regard
Ihor Kupchak
It would be much more easy to advise if you provide more information: which code do you use, a sample of your input file, etc. How did you decide to select k-points separately for different elements? Especially, if Ca-Parrinello works with gamma-point only?
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