[Pw_forum] compound jobs

giannozz at democritos.it giannozz at democritos.it
Tue Jan 20 15:57:26 CET 2009


Quoting Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:

> in general, it is a bad idea to build "one-size-fits-all-purposes"
> executables. the overhead to maintain them, is far too high.

true, but Jonas has a point. Making a band structure calculation
should be easier. The problem with the current procedure is that
it is too easy to make a mistake.

Since I am not sure if my previous message went through (I am in Chile 
right now): for IR/Raman vibrational mode, see Doc/INPUT_Gamma

Paolo
(and please don't tell me to add my affiliation!)

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