RKmax is defined in case.in1(c), not case.inc. I don't know whar you want to look up in case.inc after an scf-cycle ????
And yes, when unit cells become large, the number of PW could grow beyond what you have defined during installation as NMATMAX (check SRC_lapw1/param.inc) and then the program would automatically reduce RKMAX such the the matrix size is smaller than NMATMAX. At the same time it will issue a :WAR and thus you should always check which kind of :WAR appears in the scf file when you see it in :ENE. grep :RKM case.scf tells you, which actual RKMAX was used. Am 21.05.2012 10:51, schrieb Saeid Jalali: > Dear Peter, > Thank you for your reply and comment. > 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? > > We suspected that the "WARNINGS" originated from the number of k-point--we > have used only 1 k-point. > We find that the "WRNINGS" disappear, if we increase the number of k-points. > But, we are forced (for some different reasons) to use only 1 k-pint. > > Sincerely yours, > S. Jalali > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > Saeid Jalali Asadabadi, > Department of Physics, Faculty of Science, > University of Isfahan (UI), Hezar Gerib Avenue, > 81744 Isfahan, Iran. > Phones: > Dep. of Phys. :+98-0311-793 2435 > Office :+98-0311-793 4776 > Fax No. :+98-0311-793 4800 > E-mail :sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir> > :sjalali at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir> > :sjalali at mailaps.org <mailto:sjalali at mailaps.org> > :saeid.jalali.asadabadi at gmail.com <mailto:saeid.jalali.asadabadi at > gmail.com> > :s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com> > Homepage :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali> > www :http://www.ui.ac.ir <http://www.ui.ac.ir/> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at> > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > *Sent:* Monday, May 21, 2012 12:16 PM > *Subject:* Re: [Wien] Vacuum is not optimized, why? > > Look at the reasons for the "WARNINGS" ! > > Maybe the program reduced automatically RKmax as you increase the vacuum > because of NMATMAX in your > installation. > > Am 21.05.2012 09:30, schrieb Saeid Jalali: > > Dear WIEN2k community, > > 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 > > 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 > > 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 > > following link, as indicated in the RMT section of the FAQ: > > http://www.wien2k.at/reg_user/faq/rmt.html > > We have used the "in1new 3" flag instead of in1ef to avoid ghost band > error to run_lapw. > > We select the k-point to be 2x2x1 due to our large lattice parameters > which is equivalent to 1 k-point. > > 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 > > converged by increasing vacuum thickness to a nearly constant value. > > But, the energy is not converged even when we increase the vacuum to a > large value of 25 angstrom (about 50 bohr!). > > > > Any idea is highly appreciated to overcome this problem so that we can > reach to a converged value for the vacuum thickness. > > > > For your information the :ENEs are pasted below indicating vacuum > thicknesses: > > ... > > -----------Vacuum=18 bohr---------- > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.66370331 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.52754252 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.36953415 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.35063519 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.33167823 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32597371 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32132091 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32174685 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32188550 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197519 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198821 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198492 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198219 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198131 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197955 > > -----------Vacuum=20 bohr---------- > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.20341913 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.06185841 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.97185748 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.91512471 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.89150778 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88552440 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88070270 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88102994 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88122376 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88131918 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133048 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133107 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132951 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132839 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132703 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132653 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132652 > > -----------Vacuum=22 bohr---------- > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.73823447 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.59540722 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.58205832 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.47379361 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.44173301 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43602112 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43035957 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43063581 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43089589 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43097934 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099282 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099764 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099778 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099678 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099579 > > -----------Vacuum=24 bohr---------- > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.28343926 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.14127406 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.21313913 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.04180114 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99605423 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99009042 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98464480 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98484180 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98511086 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98520480 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98521697 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522315 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522476 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522430 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522338 > > ... > > -----------Vacuum=30 bohr---------- > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.93575080 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.78988094 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.29389165 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.73672649 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.58755964 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.61165126 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60432545 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60055453 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60187927 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60231430 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60316998 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60327053 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60332892 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334528 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334602 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334714 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334756 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334818 > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334830 > > ... > > ... > > ... > > Sincerely yours, > > S. Jalali > > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > Saeid Jalali Asadabadi, > > Department of Physics, Faculty of Science, > > University of Isfahan (UI), Hezar Gerib Avenue, > > 81744 Isfahan, Iran. > > Phones: > > Dep. of Phys. :+98-0311-793 2435 > > Office :+98-0311-793 4776 > > Fax No. :+98-0311-793 4800 > > E-mail :sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir> > <mailto:sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir>> > > :sjalali at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir> <mailto:sjalali > at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir>> > > :sjalali at mailaps.org <mailto:sjalali at mailaps.org> <mailto:sjalali at > mailaps.org <mailto:sjalali at mailaps.org>> > > :saeid.jalali.asadabadi at gmail.com <mailto:saeid.jalali.asadabadi at > gmail.com> <mailto:saeid.jalali.asadabadi at gmail.com > <mailto:saeid.jalali.asadabadi at gmail.com>> > > :s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com> > <mailto:s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com>> > > Homepage :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali> > > www :http://www.ui.ac.ir <http://www.ui.ac.ir/> > > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at> > WWW: http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
