On 01/23/2014 10:05 PM, Heng Luo wrote: > your ideas in the official site, but it is still not working. Can you > give me some suggestion?
Does it happen at the first dynamics step or later? maybe the time-step is too large and you get to some unphysical configuration. Also, with such a high threshold (1.d-4) the scf forces may be inaccurate. The same holds for the smearing, 0.05 Ry can be quite high (I have no idea if your system is metallic). In general, your input includes loads of parameters that are not necessary (why changing the default diagonalisation, and optimization algorithm?). I would try to remove all of the more advanced parameters and leave only the essential. Finally, remember to always attach the output of a calculation, especially when it is so heavy to reproduce. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
