Dear Professor Pieper, Thank you very much for your answer and clarification, and detailed answer. Do you mean the total numbers of electrons is NE printed in file.in2? Thank you for your answer. Halim Said
Le Mercredi 1 novembre 2017 22h26, pieper <pie...@ifp.tuwien.ac.at> a écrit : You want to know the overall electron concentration? Why use Wien2k for that one? If your unit cell is spanned by crystallografic basis vectors a,b,c then the volume is V=a*(b x c). If your unit cell contains n_i atoms of elements nuclear charge Z_i the total number of electrons is N=sum_i(n_i*Z_i). The concentration is c=N/V. And yes, volume V as well as total number of electrons N are printed in Wien2k's result file ... --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 01.11.2017 05:19, schrieb halim said: > Dear Wien2k users community, > > I would like to ask you if we can get the results of total number of > concentration of the system from wien2k code > > Looking forward your answer. > > Halim Said > _______________________________________________ > 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 _______________________________________________ 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
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