<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:14pt"><div><font size="3"><span style="font-family: times new roman,new york,times,serif;"><span><span><font><font>dear </font></font></span><font>Oleg</font></span></span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;"><font>I </font>mention the points that I think can be benefit to solve my problem:<br></span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;"><br></span></font></div><div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: times new roman,new york,times,serif;"><font size="3"><span
style="font-family: times new roman,new york,times,serif;">1. The origin cell has these lattice constant: a=b=2.53 and c=15.0 Angstrom.<br>2. 4 refer to the dimensions of supercell while the k-mesh is 24 k-points in irreducible Brillouin zone (9).</span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;">3. I run lapw1 -nmat_only then I saw 14136 in case.nmat_only file (that is greater than 10000). So I had to increase NMATMAX to 20000 and compile wien2k again and rerun the scf calculation with lower RKMAX (=2).</span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;"><br></span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color:
transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;">Is there any suggestion except considering a parallel MPI version? (I use .machines file to do parallel calculation)</span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;">Thanks a lot, again.</span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: Arial; background-color: transparent; font-style: normal;"><font size="3"><span style="font-family: times new roman,new york,times,serif;">Best Regards</span></font></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: Arial; background-color: transparent; font-style: normal;"><span style="font-family: Courier New,courier,monaco,monospace,sans-serif;">Hajar</span><br></div><div style="color: rgb(0, 0, 0);
font-size: 13px; font-family: Arial; background-color: transparent; font-style: normal;"><br></div><div><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Oleg Rubel <orubel@lakeheadu.ca><br> <b><span style="font-weight: bold;">To:</span></b> wien@zeus.theochem.tuwien.ac.at <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, June 10, 2013 1:17 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] insufficient virtual memory<br> </font> </div> <div class="y_msg_container"><br>
Dear Hajar,<br><br>> I was trying to do a supercell calculation (hydrogenated graphenewith 64<br>> atoms) within 4.<br><br>It is unlikely to run such a job on a single processor. You need to consider a parallel MPI version (see Sec. 5.5 of the UG).<br><br>Does 4 refer to the k-mesh? If yes, this is too dense. Most likely you can go with a single k-point.<br><br>> When I run scf, this message appears:<br>> Lapw0 end<br>> severe (41): insufficient virtual memory<br>> lapw1c unknown<br>> lapw1c unknown<br>> lapw1c unknown<br>> (To be sure, I have searched all the previous emails on this topic, but<br>> failed to solve my problem.)<br>> I know that RKMAX should be small and NMATMAX large (I increase NMATMAX<br>> from 10000 to 20000 and NUME to 1500). The scf runs without error<br>> massage when I decrease RKMAX to 2, but the total energy NOT converge<br>> (when I set RMT of H atoms to 0.6, the error
remains).<br><br>The purpose of NMATMAX is to prevent the calculation from crashing when the matrix size increases. Wien2k does it by lowering the effective RKmax, which you can find in the *scf file. However, changing NMATMAX is not a solution for this problem.<br><br>I would also suggest to reduce the disparity between RMTs as much as you can.<br><br>I hope this will help.<br><br><br>Best regards<br>Oleg<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br><br><br></div> </div> </div> </div></body></html>