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[Paul Fons <paul-fons@aist.go.jp>]

Thanks for the update.  That sounds great.  How have you chosen to implement it -- is it possible to use a PAW potential?  This would seem to be very close to the "full potential" approach of Wien2K.  I have been pursing the multiple scattering approach up to now, but have started doing some work with light elements and wanted to see how a DFT approach would compare (I have been using abinit for band structure/relaxation) to this point and it would be nice to use the same piece of code for the x-ray absorption part as well.  

Paul

Dr. Paul Fons

Nano-Optics Reseach Team

Team Leader

National Institute for Advanced Industrial Science & Technology

METI

Center for Applied Near-Field Optics Research (CANFOR)

AIST Central 4, Higashi 1-1-1

Tsukuba, Ibaraki JAPAN 305-8568

tel. +81-298-61-5636

fax. +81-298-61-2939

email: paul-fons@aist.go.jp

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On May 30, 2007, at 6:50 PM, Francois Jollet wrote:

Dear Paul,

Such a module is under development in our lab. The coding is done and now some validation must be performed, as well as improvement for parallelisation. It should be committed into ABINIT in september.

François

paul fons wrote:

  I was curious if anyone had put together code to calculate the dipole response to x-ray absorption using abinit (e.g. as Wien2K does).  I know that a pseudopotential with a core hole can be generated, but can a similar thing be done with the PAW code?

Paul Fons

Team Leader

Nano-Optics Research Team

paul-fons@aist.go.jp <mailto:paul-fons@aist.go.jp>

Center for Applied Near-Field Optics

National Institute of Advanced Industrial Technology

Tsukuba Central 4, Higashi 1-1-1

Tsukuba, Ibaraki Japan 305-8562

tel. +81-298-61-5635

fax. +81-298-61-2939

The following lines are in a Japanese font

〒305-8562 茨城県つくば市つくば中央東 1-1-1

産業技術総合研究所

近接場光応用工学研究センター

近接場光基礎研究チーム　チーム長

ポール・フォンス