<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">both structures have 3 atoms. Furthermore, I have selected the same values in case.inhf for both structures.<br><div><span><br></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Wednesday, November 13, 2013 8:27 PM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">I suppose that it's because there are more atoms in the unit cell for<br clear="none">nanoribbon than for bulk. How many atoms do contain these unit cells?<br
clear="none"><br clear="none">In general, since hybrid functionals are very expensive it is<br clear="none">recommended to do some tests to search for the lowest values of<br clear="none">the parameters in case.inhf which still leads to the desired accuracy.<br clear="none"><div class="yqt8666237753" id="yqtfd06449"><br clear="none">On Wed, 13 Nov 2013, ali ghafari wrote:<br clear="none"><br clear="none">> Dear Tran<br clear="none">> Thank you very much for reply.<br clear="none">> I'm using 50 K-point for ploting band structure of ZrSe2 bulk<br clear="none">> and nanoribbon. But in the bulk structure "run bandplothf lapw" is more than 100 times faster than nanoribbon. the question is why?<br clear="none">> Best Regards<br clear="none">> Ali<br clear="none">> <br clear="none">> <br clear="none">> On Wednesday, November 13, 2013 5:00 PM, "<a shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at"
href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>" <<a shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br clear="none">> sumhfpara does not run in parallel simply because this is the program<br clear="none">> which merges the vector files case.vectorhf_1, case.vectorhf_2,<br clear="none">> etc. created by hf on processors 1, 2, etc.<br clear="none">> Anyway, sumhfpara is very fast (a few seconds). This is hf which is very<br clear="none">> expensive. How many k-points are you using for plotting band structure?<br clear="none">> Maybe you should choose less k-points.<br clear="none">> <br clear="none">> F. Tran<br clear="none">> <br clear="none">> On Tue, 12 Nov 2013, ali ghafari wrote:<br clear="none">> <br clear="none">> > Dear Prof. Blaha<br clear="none">> > I'm calculating the band structure
by hybrid functional B3LYP. for polting band structure as<br clear="none">> > discussed on page 53 of UG, we should run "run_bandplothf_lapw -p" which will takes about two weeks<br clear="none">> > for a structure with 2 atoms.<br clear="none">> > I see,<br clear="none">> > lapw1 -band -p<br clear="none">> > hf -band -p<br clear="none">> > sumhfpara -band -d<br clear="none">> ><br clear="none">> > my question is: why 'sumhfpara' can not run on parallel? <br clear="none">> > Best Regards<br clear="none">> > Ali<br clear="none">> ><br clear="none">> ><br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br
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