<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear Peter,</div><div>A student would like to subscribe to the mailing list by going o the following link: </div><div>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div><div><br></div><div>But, he has received the following message:</div><div><span><div style="margin: 5.0px 0.0px 5.0px 0.0px; font: 18.0px 'Times New Roman'"><b>Bug in Mailman version 2.1.11</b></div>
<div style="margin: 5.0px 0.0px 5.0px 0.0px; font: 14.0px 'Times New Roman'"><b>We're sorry, we hit a bug!</b></div>
<div style="margin: 5.0px 0.0px 5.0px 0.0px; font: 12.0px 'Times New Roman'">Please inform the webmaster for this site of this problem. Printing of traceback and other system information has been explicitly inhibited, but the webmaster can find this information in the Mailman error logs. </div><div><br></div><div>I just thought that I should inform it to you.</div></span></div><div>Please, ignore it, if it is not related to your services.</div><div> </div><div>Sincerely yours,<br>S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 4776<br>Fax No. :+98-0311-793 4800<br>E-mail
:<a rel="nofollow" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a><br> :<a rel="nofollow" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" target="_blank" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>Homepage :<a rel="nofollow" target="_blank"
href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br></div> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Saeid Jalali <s_jalali_a@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br><b><span style="font-weight: bold;">Cc:</span></b> "m.rezvanian@hotmail.com" <m.rezvanian@hotmail.com> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, May 21, 2012 1:21 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Vacuum is not optimized, why?<br> </font> </div> <br>
<div id="yiv1354147875"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div><span>Dear Peter,</span></div><div><span>Thank you for your reply and comment.</span></div><div><span>The Rmt*Kmax is 4 in case.inc at the end of the scf's for every vacuum thickness. Is it possible the program reduces the Rmt*Kmax internally so that we cannot be aware of it just by looking at the case.inc after the end of scf's? </span></div><div><br></div><div>We suspected that the "WARNINGS" originated from the number of k-point--we have used only 1 k-point.</div><div> </div><div>We find that the "WRNINGS" disappear, if we increase the number of k-points.</div><div>But, we are forced (for some different reasons) to use only 1 k-pint.</div><div> <br></div><div>Sincerely yours,<br>S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali
Asadabadi,<br>Department of Physics, Faculty of
Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 4776<br>Fax No. :+98-0311-793 4800<br>E-mail :<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" ymailto="mailto:sjalali@sci.ui.ac.ir" target="_blank" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" ymailto="mailto:sjalali@mailaps.org" target="_blank" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a><br>
:<a rel="nofollow" ymailto="mailto:saeid.jalali.asadabadi@gmail.com" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>Homepage :http://sci.ui.ac.ir/%7Esjalali<br>www :http://www.ui.ac.ir/<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br></div> <div style="font-size: 12pt; font-family: times, serif; "> <div style="font-size: 12pt; font-family: times, serif; "> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha
<pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight:bold;">Sent:</span></b> Monday, May 21, 2012 12:16 PM<br> <b><span style="font-weight:bold;">Subject:</span></b> Re: [Wien] Vacuum is not optimized, why?<br> </font> </div> <br>
Look at the reasons for the "WARNINGS" !<br><br>Maybe the program reduced automatically RKmax as you increase the vacuum because of NMATMAX in your<br>installation.<br><br>Am 21.05.2012 09:30, schrieb Saeid Jalali:<br>> Dear WIEN2k community,<br>> We are working on an insulator bio case, ployalanine amino-acid chain, using the latest version of the WIEN2k code, i.e., WIEN2k 11.1, within PBE-GGA. Our structure contains 48<br>> atoms. The atoms are C, O, N, and H. The lattice type is P with lattice parameters of a=b=13, c=17 angstrom. We have added vacuum along the c-axis, and increase the vacuum from 5<br>> to 25 angstrom. Therefore, c varies from 17+5=22 to 17+25=42 angstrom. The R_MT radii are between 0.67 to 1.2 bohr. We set G_max=20, and RMT*Kmax=4 based on item number 6 of the<br>> following link, as indicated in the RMT section of the FAQ:<br>> http://www.wien2k.at/reg_user/faq/rmt.html<br>> We have used the "in1new 3" flag
instead of in1ef to avoid ghost band error to run_lapw.<br>> We select the k-point to be 2x2x1 due to our large lattice parameters which is equivalent to 1 k-point.<br>> We plotted energy versus vacuum thickness. We observed that the total energy increases linearly as the vacuum thickness increases. We expected that the total energy asymptotically<br>> converged by increasing vacuum thickness to a nearly constant value.<br>> But, the energy is not converged even when we increase the vacuum to a large value of 25 angstrom (about 50 bohr!).<br>><br>> Any idea is highly appreciated to overcome this problem so that we can reach to a converged value for the vacuum thickness.<br>><br>> For your information the :ENEs are pasted below indicating vacuum thicknesses:<br>> ...<br>> -----------Vacuum=18 bohr----------<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.66370331<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry =
-1143.52754252<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.36953415<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.35063519<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.33167823<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32597371<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32132091<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32174685<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32188550<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197519<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198821<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198492<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198219<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198131<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197955<br>> -----------Vacuum=20 bohr----------<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.20341913<br>> :ENE : *WARNING** TOTAL ENERGY
IN Ry = -1143.06185841<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.97185748<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.91512471<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.89150778<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88552440<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88070270<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88102994<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88122376<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88131918<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133048<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133107<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132951<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132839<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132703<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132653<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132652<br>>
-----------Vacuum=22 bohr----------<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.73823447<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.59540722<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.58205832<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.47379361<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.44173301<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43602112<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43035957<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43063581<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43089589<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43097934<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099282<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099764<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099778<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099678<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry =
-1142.43099579<br>> -----------Vacuum=24 bohr----------<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.28343926<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.14127406<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.21313913<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.04180114<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99605423<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99009042<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98464480<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98484180<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98511086<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98520480<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98521697<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522315<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522476<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522430<br>> :ENE : *WARNING** TOTAL ENERGY
IN Ry = -1141.98522338<br>> ...<br>> -----------Vacuum=30 bohr----------<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.93575080<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.78988094<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.29389165<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.73672649<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.58755964<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.61165126<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60432545<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60055453<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60187927<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60231430<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60316998<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60327053<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60332892<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334528<br>> :ENE :
*WARNING** TOTAL ENERGY IN Ry = -1140.60334602<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334714<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334756<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334818<br>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334830<br>> ...<br>> ...<br>> ...<br>> Sincerely yours,<br>> S. Jalali<br>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>> Saeid Jalali Asadabadi,<br>> Department of Physics, Faculty of Science,<br>> University of Isfahan (UI), Hezar Gerib Avenue,<br>> 81744 Isfahan, Iran.<br>> Phones:<br>> Dep. of Phys. :+98-0311-793 2435<br>> Office :+98-0311-793 4776<br>> Fax No. :+98-0311-793 4800<br>> E-mail :<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a> <mailto:<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank"
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P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: <a rel="nofollow" ymailto="mailto:blaha@theochem.tuwien.ac.at" target="_blank" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a rel="nofollow" target="_blank" href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank"
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