[Pw_forum] a error when caculate phonon using version3.0!
giannozz at nest.sns.it
Thu Mar 30 17:23:24 CEST 2006
On Thursday 30 March 2006 10:35, hjlyw1983 hjlyw1983 wrote:
> When I caculated the phonon of SnO at Gamma point using the
> version3.0, a part of the result as below [...]
I tried your job and the results I got look sensible. I used the CVS
version, different pseudopotentials, a smaller cutoff, and a much
smaller k-point grid (see attached). Note that
- in PC with the intel compiler, I got a crash. This is due to a
compiler weirdness with large arrays.
- you must be careful when using you restart from an interrupted
run (recover=.true.): you may easily end up reading bad files
- the third-order electro-optic coefficients are zero by symmetry,
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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