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> > :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/> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > > > _______________________________________________ > 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/ --------------------------------------------------------------------------
