Dear Siesta Forum,
I would like to find somebody who may share a well-tested semi-core Pb
pseudopotential together with the basis functions with me. (Certainly, I
would refer to the paper where it was first applied.) I would use it for
PbSe system with PBE functional.
Frankly, I have already tried to do it myself (obtaining the cut-off radii
either how Andrei Postnikov suggested or from ABINIT webpage) but the
tests gave me unsatisfactory results (either ghost states or unreliable
geometry, etc.).
Yours,
Adam Gali
----------------------------------------------------------------------------
Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology
Atomfizika Tanszék and Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [email protected]
http://www.fat.bme.hu/kulonc/galia/index.en.phtml
----------------------------------------------------------------------------
