Dear users and developers, i am using DFT-D3 for calculation of structure optimization of bulk MoS2. For the minimum energy structure (calculated by including dftd3) there is huge a net attractive force on the S atom (-2810 mRy/bohr). When I am trying to minimize the forces, the energy of system goes high making it unstable. How to find the stable atomic positions?
-- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, INDIA. _______________________________________________ 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
