Dear Lyudmila, Yes you are right. The struct file was wrong. The atomic coordinates of the 2nd La atom has to be put like (1/3 2/3 1/4) & then there only 2 equivalent atoms created instead of 6 atoms as has been seen in the initial & wrong struct file. Now the simulation is running smoothly.
Thank you for your prompt response. with regards, On Fri, Oct 2, 2015 at 7:06 PM, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > 02.10.2015 15:19, shamik chakrabarti wrote: > >> Error in LAPW1 >> 'SELECT' - no energy limits found for atom 1 L= 0 >> 'SELECT' - E-bottom -200.00000 E-top -2.46455 >> I am sending also the struct file herewith this mail. >> > > The struct file that you sent does not pass even nn program. > There are triple atoms: > ATOM -2: X=0.33330000 Y=0.66670000 Z=0.25000000 > -2: X=0.33340000 Y=0.66670000 Z=0.25000000 > -2: X=0.33330000 Y=0.66660000 Z=0.25000000 > > -2: X=0.66670000 Y=0.33330000 Z=0.75000000 > -2: X=0.66660000 Y=0.33330000 Z=0.75000000 > -2: X=0.66670000 Y=0.33340000 Z=0.75000000 > > By the way, do pay attention to the rounding error (.33330000 should be > .33333333 and .66670000 -> 66666667) > > Best wishes > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA
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