[Pw_forum] the procedure of calculating the Raman tensor using the finite electric field method

[Paolo Giannozzi]

On May 31, 2007, at 16:08 , li niu wrote:

> 2.When running a self-consistent calculation for this structure  
> (using different exchange-correlation energy and pseudopotential  
> with in CPMD), I found the forces and stress are big.

are you really sure that the positions from CPMD are correctly
passed to the scf code?
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Paolo Giannozzi, Democritos and University of Udine, Italy