[Pw_forum] cp trouble! real one :-)
giannozz at nest.sns.it
Fri Oct 26 18:32:28 CEST 2007
On Oct 26, 2007, at 12:13 , shangyi wrote:
> from gfftindex : error # 1
> wrong index: ism
never heard about the "ISM index", published by the Institute
for Supply Management, giving an estimate of economic
activity? maybe it is a bad idea to believe all those indexes :-)
Seriously: this is a bug, activated by inappropriate input data
> K_POINTS (automatic)
> 2 2 2 0 0 0
cp.x doesn't know about k-points: it uses the Gamma
point (k=0) no matter what. Unfortunately it looks like
the presence of the above instructions confuses cp.x
in some serious way (hint: look at the electronic charge
printed on output, it is approx. half what it should be).
Just remove the two cards above.
This is already fixed in the version under development.
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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