<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Dear Tran<br>Thank you very much for reply.<br>I'm using 50 K-point for ploting band structure of ZrSe2 bulk<br><div><span> and nanoribbon. But in the bulk structure "run bandplothf lapw" is more than 100 times faster than nanoribbon. the question is why?</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Best Regards</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Ali<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 5:00 PM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">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"><div class="yqt6594373792" id="yqtfd20563"><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">></div><br>_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
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