Hi, C/a, Volume optimization performed for Monoclinic structure (Ta-doped Hafnia). Obtained the EOS (equation of state), Bulk modulus values (from case.outputeos) but where to get the optimized lattice parameters value of monoclinic cell.
Regards, A. Kumar
_______________________________________________ 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