Hi Alexey, as far as I can see, there is one problem. You specify Periodic NONE in the subsys. In Cp2K you will have to specify this as well for the poisson solver in DFT%POISSON. There you have the choice between several algorithms ( just look for this problem in google groups or in the reference manual). The rest should be fine, even I haven't used the RESP part myself yet. regards Flo