<html><head></head><body style="margin-bottom:45px"> <div style="font-size: 10pt;"><div dir="ltr" style="margin-top:0;margin-bottom:0;"><div style="font-family: sans-serif; font-size: 10pt;" dir="ltr"><div dir="ltr" style="margin-top: 0px; margin-bottom: 0px;">Just execute fold2bloch separately for each parallel vector file. Each vector contains a portion of kpoints, so you will have a couple of unfolded files which together make a complete bandstructure.</div><div dir="ltr" style="margin-top: 0px; margin-bottom: 0px;"><br></div><div dir="ltr" style="margin-top: 0px; margin-bottom: 0px;">Best regards </div><div dir="ltr" style="margin-top: 0px; margin-bottom: 0px;"><br></div><div dir="ltr" style="margin-top: 0px; margin-bottom: 0px;">Maciej Polak </div><div dir="ltr"><br></div></div><div style="font-family: sans-serif; font-size: 10pt;" dir="ltr"><div id="LGEmailHeader" dir="ltr" style="margin-top: 0px; margin-bottom: 0px;"></div></div></div></div><div style="fo!
nt-size:
10pt;"><div id="LGEmailHeader" dir="ltr" style="margin-top:0;margin-bottom:0;"><div dir="ltr" style="margin-top:0;margin-bottom:0;"><br></div><div dir="ltr" style="margin-top:0;margin-bottom:0;">------ Original message------</div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><b>From: </b>Tristan de Boer<tristan.deboer@usask.ca></tristan.deboer@usask.ca></div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><b>Date: </b>Tue, Oct 17, 2017 12:52</div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>;</div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><b>Cc: </b></div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><b>Subject:</b>[Wien] Fold2Bloch in parallel mode</div><div dir="ltr" style="margin-top:0;margin-bottom:0;"><br></div></div><pre>Dear WIEN2k Users,I'm trying to use Fold2Bloch for a calculation in which I've done'x lapw1 -c -p -band'. In this case!
, the <a
href="http://case.ve">case.ve</a>ctor file is empty, and I have several <a href="http://case.ve">case.ve</a>ctor_# files. If I simply execute fold2bloch using the <a href="http://case.ve">case.ve</a>ctor_1 as an input it warns me that the case.klist file has more K-points than the vector file. Is there a way to provide as input multiple <a href="http://case.ve">case.ve</a>ctor_# files, or can I only use this program having done 'x lapw1 -c -band' in a non-parallel mode?Best Regards,Tristan_______________________________________________Wien mailing<a href="mailto: listWien@zeus.theochem.tuwien.ac.athttp"> listWien@zeus.theochem.tuwien.ac.athttp</a>://<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH">zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH</a> the MAILING-LIST at: http<a href="mailto:://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at">://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at</a>/<a
href="http://index.ht">index.ht</a>ml</pre></div></body></html>