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pwscf不能使用超软赝势计算raman
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PHonon can be used whenever PWscf can be used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. USPP and PAW are not implemented for higher-order response calculations.
> I wanted to know if, in a near future, it will be envisaged to have
> an implementation
> of Raman spectra with Ultra Soft or/and PAW pseudopotentials?
You need to perform a 2nd-order response calculation to an electric
field with
USPP or PAW. It is not a trivial extension.
P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
https://wap.sciencenet.cn/blog-588243-568049.html
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