Did you make a spin-polarized calculation ??? C44 gets soft without magnetism (phase transition to non-magnetic fcc/hcp Fe)
And 3000k (in the full BZ) for Fe ??? Very inaccurate. Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad:
Dear Users I am using WINE2K 11 version and computing elastic constants for Fe. The computed elastic constants are c11 = 304.760951 c12 = 118.317319 c44 = 367.255487 I want to compare these values with C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa Please suggest the possible solution. I have used 3000 as well as 5000 k-points. In all kinds of calculation, the potential WC.GGA is used. Also I used the structure (attached here with) downloaded from COD crystallography site. True Regards Dr. Sajjad _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
