[Pw_forum] Slab relaxation

Paolo Giannozzi giannozz at democritos.it
Thu Nov 20 14:56:02 CET 2008


Jiaye, Li wrote:

>       ecutwfc out of range

> Therefore pw.x didn't work. But the test of the examples reported no 
> problem. I cannot figure out what's wrong with it

you need to set a value for the cutoff, "ecutwfc". It is one of
the handful of parameters that MUST be specified in input

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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