Dear Lyudmila , Thank you so much for your kind information.
Best wishes Ghazal On Sat, Mar 30, 2013 at 5:00 PM, Добышева Людмила <[email protected]> wrote: > 30.03.2013 12:07, Ghazal Bishal wrote: >>> >>> i do initialization and initso and >>> runsp_lapw - so again , but this error was appeared . in the struct >>> file before so we have 3 inequvalent atoms but after so we have 4 >>> inequvalent atoms . i send to you struct and in2c files . > > > Dear Ghazal, > > The struct file looks for me o'k. > The in2c file certainly does not correspond to the struct file: > You see: only three atoms are described in it: > 0 0 4 0 4 4 6 0 6 4 > 0 0 4 0 4 4 6 0 6 4 > 0 0 2 0 4 0 4 4 6 0 6 4 > > I don't know why initso does not make in2c correctly. I have also met such > cases when I had to use in addition the usual initialization procedure by > init_lapw with the new struct file from initso. > Repeat in a fresh directory init_lapw with your 4 atoms struct file (do > refuse when nn and sgroup suggest you to change the struct file). At this > procedure you'll obtain in2 file that will suit. Rename it to in2c. > > By the way, the program lstart gives two warnings: > 1) the R0 parameter of Ca atom is too large (0.0001) and should be changed > to 0.00005. > 2) There is a leakage of electrons from Mn atomic sphere. As there is no > room for the larger sphere, you are to change the energy parameter in lstart > program (instead of -6 default value take -8 Ry.) > I am sending you what I have received in this procedure, I have also changed > Rmt's due to initrmt suggestion. > > > Best regards > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) > E-mail: [email protected] > [email protected] (office) [email protected] (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
