[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[Lorenzo Paulatto]

On Tue, July 14, 2009 08:29, dev sharma wrote:
>      occupations='smearing', smearing    =
>  "methfessel-paxton",degauss=0.05,

Dear Dev,
your value of degauss is quite high, and (if I remember correctly) the M-P
recipe for the smearing can produce some small negative occupancies, which
the diagonalizing algorithm does not like. Try to reduce the smearing
(which is in Ry units!), or use gaussian smearing; I would suggest the
first solution, as it is more likely to produce meaningful results.

cheers

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Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
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www:   http://people.sissa.it/~paulatto/



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