<div dir="ltr">Hi Vladimir,<div><br></div><div>Thank you very much!</div><div><br></div><div>Wish you best luck with your work!</div><div><br></div><div>Cheers,</div><div>Haibei</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Vladimir Rybkin <<a href="mailto:rybk...@gmail.com">rybk...@gmail.com</a>> 于2021年1月4日周一下午10:28写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Haibei,<div><br></div><div>please find attached. </div><div><br></div><div>Usage (here I center around atom # 42):</div><div> ./cubecruncher.x -center 42 -i "spin_"$i".cube" -o "spin_center_"$i".cube" <br> ./cubecruncher.x -dcent -i "spin_center_"$i".cube" -o "spin_center_"$i".cube"<br> <br>It will produce distr_param.dat file.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br> <br><div> </div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">среда, 30 декабря 2020 г. в 01:47:04 UTC+1, <a href="mailto:ha...@gmail.com" target="_blank">ha...@gmail.com</a>: <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Vladimir,<div><br></div><div>I will be appreciated if you could kindly share the code with me, because the "gyration radius" has troubled me quite a lot recently. </div><div><br></div><div>Also please let me know if there is any copyright protection of the code, or should I make any citation when I use the code.</div><div><br></div><div>Meanwhile, Multiwfn cannot read CP2K generated .wfn files.</div><div><br></div><div>Thanks again, have a nice day!</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Vladimir Rybkin <<a rel="nofollow">ry...@gmail.com</a>> 于2020年12月29日周二下午9:35写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Haibei,<div><br></div><div>this can't be done using ouputs, but it can be done using spin density cubes. I was using the locally-modified version of cubecruncher, which I could share. However, care must be taken since under periodic boundary conditions gyration radius is strictly speaking not defined: the trick is to center the spin density in the middle of the cell (also can be done by cubecruncher) and treat it as non-periodic. </div><div><br></div><div>Actually, CP2K generates .wfn files, although I am not sure whether they are of the format needed for Multiwfn (probably not).</div><div><br></div><div>Yours sincerely,</div><div><br></div><div>Vladimir<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">воскресенье, 27 декабря 2020 г. в 09:05:00 UTC+1, <a rel="nofollow">ha...@gmail.com</a>: <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi everyone,<div><br></div><div>I have a technical issue regarding with generating the "Radius of gyration" of the spin density from maybe cube files of cp2k.</div><div><br></div><div>The "Radius of gyration" of one electron basically indicates how much this electron is spreading its density in the e.g. cystall. In fact, there are a lot of cp2k related studies mentioned such information, yet I just donot know where to find and how to calculate it from cp2k output files. </div><div><br></div><div>I konw "Multiwfn software" can do this but it needs files that contain Gaussian type functions (GTFs) in the cube files. </div><div><br></div><div>So my question is do I have to write a code, or is there any software can do this for me from any of cp2k output files?</div><div><br></div><div>Thx in advance,</div><div>Haibei</div></blockquote></div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/71e-QDzKLSM/unsubscribe" rel="nofollow" target="_blank">https://groups.google.com/d/topic/cp2k/71e-QDzKLSM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1fbeb98e-9bb4-42e8-af00-5659b09992d6n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/1fbeb98e-9bb4-42e8-af00-5659b09992d6n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8af0777f-0183-4bab-9086-fd10a49ed630n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/8af0777f-0183-4bab-9086-fd10a49ed630n%40googlegroups.com</a>.<br> </blockquote></div>