Dear Dr. Gerhard Fecher Sir, Thank you for your reply.
On Sat, Jul 9, 2011 at 11:35 AM, Gerhard Fecher <fecher at uni-mainz.de> wrote: > Depends what you mean with "find"? > (1) No: You will not find the Stoner parameter in one of the output > files. > (2) YES: You may write some own subroutine to calculate the Stoner > parameter from a Wien calculation. > Some methods to calculate it are given in the textbook: > J. K?bler, Theory of itinerant electron magnetism, Oxford Science > Publications > (should be available as paperback). > > > Ciao > Gerhard > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: wien-bounces at zeus.theochem.tuwien.ac.at [ > wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "shamik > chakrabarti [shamikphy at gmail.com] > Gesendet: Freitag, 8. Juli 2011 17:08 > Bis: A Mailing list for WIEN2k users > Betreff: [Wien] Stoner Parameter from calculation done by wien2k > > Dear wien2k users, > > Whether a system favors magnetism or not, can be decided by > comparing the total energy of the unit cell for nonmagnetic and spin > polarize calculation. But if we do a nonmagnetic calculation of a system > which actually favors magnetism and then see the DOS at Fermi energy for > that system then also from stoner criteria we can conclude whether the > system favors magnetism or not. Our problem is not to find whether a system > will favor magnetism or not rather we want to extract Stoner Parameter (I) > from our calculation. It will be helpful for us for different reasons. Now > our query is > > Is it possible to find Stoner Parameter from calculation done by > wien2k?....If yes then how? > > Any response in this regard will be very helpful for us. > > with regards, > > -- > Shamik Chakrabarti > Research Scholar > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/44ace0a0/attachment.htm>