Dear all,<br />I want to study the Air-Water Interface system, so I build a 15* 15* 30 Å water slab with a periodic box of 15* 15* 71.44 Å. The initial condition was obtained from a GROMACS-NVT simulation with the SPC/E force field. Then I want to run a NVT simulation with RPBE-D3 in CP2K, but I can't find how to add D3 correction with RPBE function. Here is my input file and the snapshot at 6900th frame. I find some water molecules running out of the box. Is my input file correct?<br /><br />I would be very grateful indeed for any help you could give me.<br />Best wishes.<br />Zhaoan Chen<br /><div><br /></div><div>My input file setting (section XC) is as follows:</div><div>......</div><div> &XC<br /> FUNCTIONAL_ROUTINE NEW<br /> &XC_POTENTIAL<br /> ENERGY XC_FUNCTIONAL<br /> &END XC_POTENTIAL<br /> &XC_FUNCTIONAL<br /> &LIBXC<br /><span style="white-space: pre;"> </span> FUNCTIONAL GGA_X_RPBE<br /><span style="white-space: pre;"> </span>&END LIBXC<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> TYPE DFTD3<br /> CALCULATE_C9_TERM .TRUE.<br /> REFERENCE_C9_TERM .TRUE.<br /> LONG_RANGE_CORRECTION .TRUE.<br /> PARAMETER_FILE_NAME ./dftd3.dat<br /> REFERENCE_FUNCTIONAL PBE<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &END XC<br /></div><div>.....</div>
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