<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><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" 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> 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 ymailto="mailto:sjalali@phys.ui.ac.ir" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a> <mailto:<a ymailto="mailto:sjalali@phys.ui.ac.ir"
href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a>><br>> :<a ymailto="mailto:sjalali@sci.ui.ac.ir" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a> <mailto:<a ymailto="mailto:sjalali@sci.ui.ac.ir" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a>><br>> :<a ymailto="mailto:sjalali@mailaps.org" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a> <mailto:<a ymailto="mailto:sjalali@mailaps.org" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a>><br>> :<a ymailto="mailto:saeid.jalali.asadabadi@gmail.com" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a> <mailto:<a ymailto="mailto:saeid.jalali.asadabadi@gmail.com" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a>><br>> :<a ymailto="mailto:s_jalali_a@yahoo.com" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a> <mailto:<a
ymailto="mailto:s_jalali_a@yahoo.com" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a>><br>> Homepage :<a href="http://sci.ui.ac.ir/~sjalali" target="_blank">http://sci.ui.ac.ir/~sjalali</a> <<a href="http://sci.ui.ac.ir/%7Esjalali" target="_blank">http://sci.ui.ac.ir/%7Esjalali</a>><br>> www :<a href="http://www.ui.ac.ir" target="_blank">http://www.ui.ac.ir</a> <<a href="http://www.ui.ac.ir/" target="_blank">http://www.ui.ac.ir/</a>><br>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>><br>><br>><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>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br>-- <br><br>
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 ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<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><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>