[Pw_forum] Effective Charges and US-PP
adams_mejl at hotmail.com
Fri Dec 19 01:08:03 CET 2008
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?
The theoretical magnetism group
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