<div dir="ltr">In case others run into this in future, the solution is to select a smoothing method by adding the following to your &XC section;<div><br></div><div>&XC_GRID</div><div>  XC_DERIV  [NN10_SMOOTH|NN50_SMOOTH|SPLINE2_SMOOTH|SPLINE3_SMOOTH]</div><div>&END XC_GRID</div><div><br></div><div>Hopefully, we'll soon fix the code to enable all the other smoothing methods (including the default Fourier-space-only smoothing), but for now you need to select one of these 4 options.</div><div><br></div><div>- Iain<br><br>On Monday, June 9, 2014 at 9:32:21 AM UTC+1, satya wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font size="2">Dear CP2K users,</font><div><font size="2">            I want to calculate the polarizability to obtain the Raman spectra through analytical type, linear response in CP2K.2.5.0 version.  I have used PBE exchange correlation functional (GGA) with D3 dispersion correction for doing geometry optimization and frequency calculations. Whereas, the same procedure for polarizability calculations, I came across following error:</font></div><div><font size="2"><br></font></div><font size="2">10:37:18 ERRORL2 in xc:xc_calc_2nd_deriv processor 0  :: err=-1000 ***</font><div><font size="2"> *** UNIMPLEMENTED, XC_DERIV method not implemented for GPW!</font></div><div><font size="2"><br></font></div><div><font size="2">To overcome this error, I have tried with LDA functional then polarizability calcualations working fine. However, my geometry optimization was done at GGA level which are not appropriate for LDA calculations. </font></div><div><font size="2"><br></font></div><div><font size="2">Can you please suggest us, any analytical method is implemented for GGA functionals also in any new CP2K version. Your help would be greatly appreciated.  Thanks in advance.</font></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px">Input file:</span></div><div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">&FORCE_EVAL</span></div><div><span style="font-size:16.363636016845703px">  METHOD Quickstep</span></div><div><span style="font-size:16.363636016845703px">  </span></div><div><span style="font-size:16.363636016845703px">  &DFT</span></div><div><span style="font-size:16.363636016845703px">    BASIS_SET_FILE_NAME  /home/satya/basis_sets/BASIS_<wbr>SET</span></div><div><span style="font-size:16.363636016845703px">    POTENTIAL_FILE_NAME  /home/satya/basis_sets/<wbr>POTENTIAL</span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">    &MGRID</span></div><div><span style="font-size:16.363636016845703px">      CUTOFF 220</span></div><div><span style="font-size:16.363636016845703px">    &END MGRID</span></div><div><span style="font-size:16.363636016845703px">     &PRINT </span></div><div><span style="font-size:16.363636016845703px">      &MOMENTS </span></div><div><span style="font-size:16.363636016845703px">      &END MOMENTS </span></div><div><span style="font-size:16.363636016845703px">    &END PRINT </span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">    &QS</span></div><div><span style="font-size:16.363636016845703px">    &END QS</span></div><div><span style="font-size:16.363636016845703px">    &SCF</span></div><div><span style="font-size:16.363636016845703px">      SCF_GUESS ATOMIC</span></div><div><span style="font-size:16.363636016845703px">      MAX_SCF  100</span></div><div><span style="font-size:16.363636016845703px">    &END SCF</span></div><div><span style="font-size:16.363636016845703px">    &XC</span></div><div><span style="font-size:16.363636016845703px">      &XC_FUNCTIONAL Pade</span></div><div><span style="font-size:16.363636016845703px">      &END XC_FUNCTIONAL</span></div><div><span style="font-size:16.363636016845703px">    &END XC</span></div><div><span style="font-size:16.363636016845703px">  &END DFT</span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">  &PROPERTIES</span></div><div><span style="font-size:16.363636016845703px">    &LINRES</span></div><div><span style="font-size:16.363636016845703px">       MAX_ITER 2000</span></div><div><span style="font-size:16.363636016845703px">       PRECONDITIONER FULL_ALL</span></div><div><span style="font-size:16.363636016845703px">       EPS 1E-6</span></div><div><span style="font-size:16.363636016845703px">       &POLAR</span></div><div><span style="font-size:16.363636016845703px">          DO_RAMAN T</span></div><div><span style="font-size:16.363636016845703px">       &END</span></div><div><span style="font-size:16.363636016845703px">    &END</span></div><div><span style="font-size:16.363636016845703px">  &END</span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">  &SUBSYS</span></div><div><span style="font-size:16.363636016845703px">    &CELL</span></div><div><span style="font-size:16.363636016845703px">      ABC 10.0 10.0 10.0</span></div><div><span style="font-size:16.363636016845703px">    &END CELL</span></div><div><span style="font-size:16.363636016845703px">    &COORD</span></div><div><span style="font-size:16.363636016845703px">      @INCLUDE <a href="http://coor.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcoor.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaF1zBfSnfPlFQlRDpPw0stNNl2A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcoor.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaF1zBfSnfPlFQlRDpPw0stNNl2A';return true;">coor.xyz</a> </span></div><div><span style="font-size:16.363636016845703px">    &END COORD</span></div><div><span style="font-size:16.363636016845703px">    &KIND C</span></div><div><span style="font-size:16.363636016845703px">      BASIS_SET DZVP-GTH-PADE</span></div><div><span style="font-size:16.363636016845703px">      POTENTIAL GTH-PADE-q4</span></div><div><span style="font-size:16.363636016845703px">    &END KIND</span></div><div><span style="font-size:16.363636016845703px">    &KIND O</span></div><div><span style="font-size:16.363636016845703px">      BASIS_SET DZVP-GTH-PADE</span></div><div><span style="font-size:16.363636016845703px">      POTENTIAL GTH-PADE-q6</span></div><div><span style="font-size:16.363636016845703px">    &END KIND</span></div><div><span style="font-size:16.363636016845703px">  &END SUBSYS</span></div><div><span style="font-size:16.363636016845703px">&END FORCE_EVAL</span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div><span style="font-size:16.363636016845703px">&GLOBAL</span></div><div><span style="font-size:16.363636016845703px">  PROJECT CO2</span></div><div><span style="font-size:16.363636016845703px">  RUN_TYPE LINEAR_RESPONSE</span></div><div><span style="font-size:16.363636016845703px">&END GLOBAL</span></div><div><span style="font-size:16.363636016845703px"><br></span></div><div style="font-size:16px"><br></div></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px"> </span><br></div><div>   </div></div></blockquote></div></div>