[Pw_forum] Question on SCF

[Lorenzo Paulatto]

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 & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
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