<div dir="ltr">Hi Joe,<div><br></div><div>I'm not aware of a way to do the decomposition in the method already implemented in the code. However, you can do so as described in the following papers:</div><div><br></div><div>1. <a href="http://dx.doi.org/10.1002/jcc.24198" style="font-family: 'Open Sans', Arial, Helvetica, 'Lucida Sans Unicode', sans-serif; font-size: 14px;">10.1002/jcc.24198</a></div><div>2. <a href="http://dx.doi.org/10.1039/C5CP02781K">10.1039/C5CP02781K</a></div><div><br></div><div>Using this method, at relatively low cost of Wannier calculations at each AIMD step, one would get considerable speedup in the calculation of finite-temperature Raman spectra.</div><div><br></div><div>Best,</div><div>Pouya</div><div><br>On Wednesday, August 24, 2016 at 2:51:47 AM UTC+4:30, jna...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<div><br></div><div>I am interested in using CP2K to compute a raman spectrum and am interested in decomposing it into local contributions, as suggested in <a href="http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894425" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F141%2F9%2F10.1063%2F1.4894425\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGKfNsgDPR-ZbehJMaUqG_MkdVI6w';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F141%2F9%2F10.1063%2F1.4894425\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGKfNsgDPR-ZbehJMaUqG_MkdVI6w';return true;">http://scitation.aip.org/<wbr>content/aip/journal/jcp/141/9/<wbr>10.1063/1.4894425</a>. However, the feature as implemented in CP2K does not seem to support this functionality, or at least it is not clear to me from the documentation (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/POLAR.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES%2FLINRES%2FPOLAR.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE7igTxiDGwO8jbZSZZGO7D-fiCWQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES%2FLINRES%2FPOLAR.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE7igTxiDGwO8jbZSZZGO7D-fiCWQ';return true;">https://manual.cp2k.org/<wbr>trunk/CP2K_INPUT/FORCE_EVAL/<wbr>PROPERTIES/LINRES/POLAR.html</a>). Does anybody know whether this is correct?</div><div><br></div><div>Thank you!</div><div>Joe</div></div></blockquote></div></div>