[Pw_forum] Effective Charges and US-PP

Adam Jacobsson adams_mejl at hotmail.com
Fri Dec 19 01:08:03 CET 2008

Hi everyone!

I'm doing some phonon calculations with espresso right now. The available pseudo potentials for the atoms in the material I'm interested in are of the US kind so I was thinking about how to get the correct LO/TO splitting. As a test I run a calculation with .epsil. true for BaTiO3 using US PP and got a quite good agreement for the effective charges with the litterature (Zhong, King-Smith and Vanderbilt 1993) .

Is that a coincidence given the information from http://www.pwscf.org/pseudo.html?

Adam Jacobsson,
Diploma student
The theoretical magnetism group
Uppsala University

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