Dear SIESTA Developers,
I am interested in how to re-construct the all-electron potential (and
wave function) in the place of core region where the pseudopotential is
used.
In the atm.x manual it is told that the screened pseudopotential
(SCRPSPOTR) should approximate the -2Zion/r function while the ionic
pseudopotential (PSPOTR) should approximate -2Zps/r. I checked that the
latter is true but the SCRPSPOTR files do not show the expected behavior.
I would like to know whether the manual is wrong or possibly the code
produced faked results.
If you could give me ideas how to solve my original problem the easiest
way (first paragraph in my email) then I would appreciate it.
Yours,
Adam
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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
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