<div dir="rtl"><div dir="ltr"><p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Hi</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I didn't use the new batch</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black"> <span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">type mode, as I'm
sorry to say I've never heard about it till now.</span></span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I used 0.85, 1.0 and 1.8 RMT's for H, He and W, respectively.</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Yes, no inversion symmetry as I choose primitive cell, each
time filled with 1 H atom and/or a He atom, at different location/s.</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I found that 125 k-points (63 IBZ) are good enough for the
convergence criterions I wanted: 0.001 ec and 0.01 cc.</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I used:</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W-H: R<sub>mt</sub>*K<sub>max</sub>=3</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W-He: R<sub>mt</sub>*K<sub>max</sub>=3*1/0.85=3.5</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W: R<sub>mt</sub>*K<sub>max</sub>=3*1.8/0.85=6.35</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">However R<sub>mt</sub>*K<sub>max
</sub>for W should be ~8, In that case:</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:rgb(80,0,80);background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W: R<sub>mt</sub>*K<sub>max</sub>=8</span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:rgb(80,0,80);background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W-H:
R<sub>mt</sub>*K<sub>max</sub>=8*0.85/1.8=3.77</span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:rgb(80,0,80);background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">W-He:
R<sub>mt</sub>*K<sub>max</sub>=8*1/1.8=4.44</span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I will check the strategy you suggested, and re-check my
parameters. </span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Thanks,</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p>
<p class="MsoNormal" style="text-align:left;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm;font-size:12pt;font-family:"Liberation Serif",sans-serif"><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;color:black;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Victor</span><span lang="EN-US" style="font-size:13pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></span></p></div><div style="text-align:left"><br></div><div class="gmail_quote"><div dir="rtl" class="gmail_attr" style="text-align:left">בתאריך שבת, 26 באוג׳ 2023 ב-15:00 מאת Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</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 style="text-align:left">Well, we get only part of the information each time.</div>
<div style="text-align:left"><br></div><div style="text-align:left">You are using a 3x3x3 W supercell with H/He interstitials.</div>
<div style="text-align:left"><br></div><div style="text-align:left">How did you initialize the calculation ? Hopefully in the new batch</div><div style="text-align:left">type mode with a low precision (0 or 1) !! If not, then:</div>
<div style="text-align:left"><br></div><div style="text-align:left">RKMAX=5.4 seems still very big for the presumably small H/He spheres.</div><div style="text-align:left">What are the RMTs (set by the program).</div><div style="text-align:left">If they are small (0.6-1.0 bohr), a much smaller RKMAX (3-4 ?) can be</div><div style="text-align:left">used. This may make your calculations 100 times faster.</div>
<div style="text-align:left"><br></div><div style="text-align:left">125 k-points: are these the IBZ points (case.klist) - sounds quite too</div><div style="text-align:left">many-, or what you put as input to x kgen ?</div><div style="text-align:left">And as was said before: Of course you should use k-parallelization.</div>
<div style="text-align:left"><br></div><div style="text-align:left">Remember: the benchmark test case has 36 atoms/cell and needs 20</div><div style="text-align:left">seconds/k-point. Your system is bigger (55 atoms), so make it 100</div><div style="text-align:left">seconds/k-point.</div><div style="text-align:left">No Inversion symmetry ?, low packing, .. may cost another factor of 2-4</div>
<div style="text-align:left"><br></div><div style="text-align:left">So this makes ~ 5 min/k-point, i.e. with 125 k-points and 8 cores one</div><div style="text-align:left">scf cycle should take roughly 1 hour.</div>
<div style="text-align:left"><br></div><div style="text-align:left">Remember the general strategy:</div><div style="text-align:left">First run with "minimum parameters" (init_lapw -prec 0), check timing</div><div style="text-align:left">and possible parallelization.</div><div style="text-align:left">Save the calculation, increase k-points and/or RKmax and continue (never</div><div style="text-align:left">do a full init_lapw again, maybe use init_lapw -prec XX -nodstart)</div>
<div style="text-align:left"><br></div>
<div style="text-align:left"><br></div><div style="text-align:left">Am 23.08.2023 um 07:48 schrieb Victor Zenou:</div><div style="text-align:left">> Dear Laurie and Pavel,</div><div style="text-align:left">> Thanks for your answer</div><div style="text-align:left">> 1. In fact I'm using RKMAX 5.4 and 125 kpts</div><div style="text-align:left">> 0.01 cc and 0.001 ec</div><div style="text-align:left">></div><div style="text-align:left">></div><div style="text-align:left">> 2. About my boss, it took me more than one year to get a new computer.</div><div style="text-align:left">> Please define "fast"!</div><div style="text-align:left">> Victor</div><div style="text-align:left">></div><div style="text-align:left">></div><div style="text-align:left">> בתאריך יום ג׳, 22 באוג׳ 2023 ב-14:35 מאת Laurence Marks</div><div style="text-align:left">> <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>>:</div><div style="text-align:left">></div><div style="text-align:left">> Beyond what Pavel said, you are still talking weeks for a</div><div style="text-align:left">> calculation. A critical issue is whether you are using sensible</div><div style="text-align:left">> parameters. Maney people have used RKMAX 7 and 1000 kpts assuming</div><div style="text-align:left">> that those are "right" -- they are not. If your H and He have small</div><div style="text-align:left">> RMTs then RKMAX should also be smaller. Also, what is needed is a</div><div style="text-align:left">> k-point density, so the number of k-points is less for a supercell.</div><div style="text-align:left">></div><div style="text-align:left">> I suggest that you copy your case.struct file to a new directory</div><div style="text-align:left">> then do init_lapw in that directory. 23.2 will pick appropriate</div><div style="text-align:left">> values for you, and you can then copy them over.</div><div style="text-align:left">></div><div style="text-align:left">> Beyond that, get your boss to buy you a faster computer.</div><div style="text-align:left">></div><div style="text-align:left">> --</div><div style="text-align:left">> Professor Laurence Marks (Laurie)</div><div style="text-align:left">> Walter P Murphy Professor Emeritus</div><div style="text-align:left">> Department of Materials Science and Engineering, Northwestern University</div><div style="text-align:left">> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>></div><div style="text-align:left">> "Research is to see what everybody else has seen, and to think what</div><div style="text-align:left">> nobody else has thought" Albert Szent-Györgyi</div><div style="text-align:left">></div><div style="text-align:left">> On Tue, Aug 22, 2023, 04:32 Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a></div><div style="text-align:left">> <mailto:<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a>>> wrote:</div><div style="text-align:left">></div><div style="text-align:left">> Dear Wien2k users!</div><div style="text-align:left">></div><div style="text-align:left">> I’m investigating a 54 tungsten atoms supercell , with 1 helium</div><div style="text-align:left">> atom and 1 hydrogen atom (primitive cell) at different</div><div style="text-align:left">> interstitial sites. It takes ~ 46 hr per calculation cycle, and</div><div style="text-align:left">> half of it (~23 hr) in parallel mode. The Wien2k version 23.2</div><div style="text-align:left">> was installed on Ubuntu 22.04.2 LTS. using gfortran and I set</div><div style="text-align:left">> OMP_NUM_THREADS to 1, and used 2 parallel_jobs in the current</div><div style="text-align:left">> work. The computer is build from i7-10700 processor @ 2.90GHz (8</div><div style="text-align:left">> cores; 16 Threads), 32 GB memory and 500 GB SSD.</div><div style="text-align:left">> In the past using the same computer , it took me ~ 14 hr per</div><div style="text-align:left">> cycle for the same calculations, meaning 2-4 times faster than</div><div style="text-align:left">> today. The wien2k version was 21.1, bur I can’t remember if the</div><div style="text-align:left">> calculations were done in parallel, probably yes (I think the</div><div style="text-align:left">> number of parallel jobs was chosen automatically), and I think I</div><div style="text-align:left">> set OMP_NUM_THREADS to 4, but again I’m not sure.</div><div style="text-align:left">> How can I speed up my calculations using the same computer?</div><div style="text-align:left">> Best regards, Victor</div><div style="text-align:left">></div><div style="text-align:left">> _______________________________________________</div><div style="text-align:left">> Wien mailing list</div><div style="text-align:left">> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a></div><div style="text-align:left">> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>></div><div style="text-align:left">> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></div><div style="text-align:left">> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>></div><div style="text-align:left">> SEARCH the MAILING-LIST at:</div><div style="text-align:left">> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>></div><div style="text-align:left">></div><div style="text-align:left">> _______________________________________________</div><div style="text-align:left">> Wien mailing list</div><div style="text-align:left">> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>></div><div style="text-align:left">> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></div><div style="text-align:left">> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>></div><div style="text-align:left">> SEARCH the MAILING-LIST at:</div><div style="text-align:left">> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>></div><div style="text-align:left">></div><div style="text-align:left">></div><div style="text-align:left">> _______________________________________________</div><div style="text-align:left">> Wien mailing list</div><div style="text-align:left">> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a></div><div style="text-align:left">> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></div><div style="text-align:left">> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div>
<div style="text-align:left"><br></div><div style="text-align:left">--</div><div style="text-align:left">--------------------------------------------------------------------------</div><div style="text-align:left">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</div><div style="text-align:left">Phone: +43-1-58801-165300</div><div style="text-align:left">Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a></div><div style="text-align:left">WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a></div><div style="text-align:left">-------------------------------------------------------------------------</div><div style="text-align:left">_______________________________________________</div><div style="text-align:left">Wien mailing list</div>
<div style="text-align:left"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank"><br></a></div>
<div style="text-align:left"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank"><br></a></div><div style="text-align:left">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div>
</blockquote></div></div>