[Wien] Stoner Parameter from calculation done by wien2k
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]quot; im Auftrag von quot;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] Stoner Parameter from calculation done by wien2k
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]quot; im Auftrag von quot;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
[Wien] Supercell calculation
Probably nn has suggested you an alternative case.struct? Accept that one, and try again. Or even better: after having inserted the impurity, run sgroup (x sgroup) and if there are no errors accept the proposed case.struct_sgroup. In case you keep having errors: did you adapt the multiplicity (MULT) and the number of inequivalent atoms (header of case.struct)? Stefaan On 9/07/2011 20:20, puday at iitk.ac.in wrote: Dear Prof Blaha and Wien2k users I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm) So first I make the supercell 2X2X2 and then in the structure file I replace a particular atom by another atom. in init_lapw calculation after putting nn=2 it shows WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file Is their any other way to do the calculation in case doping with other impurity atom? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Supercell calculation
If I accept the new case.struct_sgroup the new space group will be different than the original structure. Will that give the correct answer? Yes -- because introducing an impurity *does* lower the symmetry. Stefaan
[Wien] case.klist_band
Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting band structure of a monoclinic structure (e.g. CuO), can you kindly advice me on how to do it or provide me with a file for it. Thanks as always for your help. * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/2cf57479/attachment.htm
[Wien] case.klist_band
Dear Dr. Blaha, kindly disregard my question as I have figure it out how to do that using xcrysden. Thanks and bye. On Sat, Jul 9, 2011 at 10:02 PM, Chinedu Ekuma cekuma1 at tigers.lsu.eduwrote: Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting band structure of a monoclinic structure (e.g. CuO), can you kindly advice me on how to do it or provide me with a file for it. Thanks as always for your help. * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/f38f51c3/attachment.htm
