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["Allan, Douglas C Dr" <AllanDC@Corning.com>]

There was a K TM psp in the original distribution.  It kept 3p and 3d 
semicore electrons.  I don't know why it is not available on the abinit site 
-- can anyone comment on that?  Did it fail some tests or something?  I can 
send the original if it is needed.  In crystal lattice constant tests, the K 
compounds using this potential got predicted lattice constants about 4% 
larger than LAPW calcs.  Not great but not deplorable either.  As always, use 
potentials at your own risk.  If they fail badly, please send details back to 
the abinit project.

-----Original Message-----
From: Michael Baitinger [mailto:baitinge@cpfs.mpg.de] 
Sent: Monday, February 09, 2004 10:28 AM
To: forum@abinit.org
Subject: [abinit-forum] Potassium


Dear users,

the <http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html>Troullier-Martins 
pseudopotential for potassium  is not available 
(http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html).

I've tested "Hartwigsen-Goedecker-Hutter"-Potentials with bad results, 
whereas the calculations withTroullier-Martins-pseudopotentials agree 
nicely with my X-Ray-results.

Is it possible for a newcomer to create reliable "Troullier-Martins" 
pseudopotential for postassium?

Thanks!




----------------------------------------------------------------

Dr. Michael Baitinger
MPI CPfS
Nöthnitzer Strasse 40
01187 Dresden
Tel. 0351/4646-4249