Hi, everyone! When I calculated the properties of two-layer or more 2D nanomaterials, whether I should constraint the atoms of lowest layer or not? and what way should i use, by the Fix Cartesian Position or Fix Fractional position?
hi , when you study a 2-D layers or more to get the optimzed structures you have to begin with an input in which the mismatch among the layers is as lowest as possible, it depends on your structures. In fact the true heterostructure isn't composed by the same structures of isolated layers. To fix the mismatch problem you can use either coordinates , maybe fractionals one are best .
Hi Felbo, Thanks. My materials is not heterostructure, just one type of layered materials
You should try different stackings of the layers and fully relax the system. Select the stacking with lowest energy. You should use a tag for wan der waal interactions. Don't fix the the position of any atom until you intend to find the properties of strained system.
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