<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:13pt"><div>Hi Jun,</div><div>I see your problem here.</div><div>Please use the following modification.</div><div>The smooth method (<span style="background-color: rgb(255, 0, 0);">red</span>) will guarantee SCF convergence,</div><div>as well as vdW_POTENTIAL. Believe me.<br></div><div><br></div><div> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br><br style="background-color: rgb(255, 0, 0);"></div><div><span style="background-color: rgb(255, 0, 0);"> &XC_GRID</span><br style="background-color: rgb(255, 0, 0);"><span style="background-color: rgb(255, 0, 0);"> XC_SMOOTH_RHO NN10</span><br style="background-color: rgb(255, 0, 0);"><span style="background-color: rgb(255, 0, 0);"> XC_DERIV SPLINE2_SMOOTH</span><br style="background-color: rgb(255, 0, 0);"><span style="background-color: rgb(255, 0, 0);"> &END XC_GRID</span><br><br></div><div> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD2<br> R_CUTOFF 15.0<br> REFERENCE_FUNCTIONAL PBE<br> VERBOSE_OUTPUT T<br> SCALING 1.0<br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> &END XC</div><br><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 13pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;">cheers<br><br>SUN,<br>Chemistry,<br>The Chinese University of Hong Kong<br><br><br> </div> </div> </div></body></html>