[Wien] Help needed in DFTD3 of layered structure

[Dileep Krishnan]

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.