<div dir="ltr">Hi Nico, <div><br></div><div>Two follow up questions:</div><div><br></div><div>1. When I went to run the fragment based CDFT calculations, I got the following error</div><div>
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<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Reading the cube file:</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>water-dimer-frag-a-pbe-energy-ELECTRON_DENSITY-1_0.cube</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Reading the cube file:</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>water-dimer-frag-b-pbe-energy-ELECTRON_DENSITY-1_0.cube</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* <span class="Apple-converted-space"> </span>___ <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>/ <span class="Apple-converted-space"> </span>\<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* [ABORT] <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>\___/<span class="Apple-converted-space"> </span>The number of electrons in the reference and interacting<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>| <span class="Apple-converted-space"> </span>configurations does not match. Check your fragment cube files. <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>O/|<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* /| |<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* / \ <span class="Apple-converted-space"> </span>qs_cdft_methods.F:958 *</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p></div><div><br></div><div>Visually inspecting the files, there didn't seem to be any issue with either (I've attached each of them). But it may be related to the second issue I ran into.</div><div><br></div><div>2. When I tried to run each of the fragment for the charge transfer energy, the calculation portion ran fine, but I got a SIGSEGV (<span style="background-color: rgb(252, 252, 252); color: rgb(68, 68, 68); font-family: "Open Sans", sans-serif;">forrtl: severe (174): SIGSEGV, segmentation fault occurred) </span>error when it tried to write the electron density cube files. It would simply output a blank file, and then break. I was able to fix this by passing in the blank file of the appropriate name (giving me the files above), but it seemed like an odd error. I'm not sure if this has something to do with the way CP2K 6.1 is complied on our cluster, or if it is an artifact of the way the code was written. I have a ticket regarding this issue open with the computing center here, and can update if they let me know anything useful. </div><div><br></div><div>I also can recreate the error and send the full output file if that would be of any benefit to you.</div><div><br></div><div>Thanks and Regards,</div><div> Brian</div></div>