Dear Jonas,
You can generate Br pseudo by the code ATOM which is provided
by the siesta distribution.
You can use e.g. the following input file:
#
pg Br
tm2 3.00
n=Br c=pb
0.0 0.0 0.0 0.0 0.0 0.0
6 4
4 0 2.00 # 5s2
4 1 5.00 # 5p6
4 2 0.00 # 4d10
4 3 0.00 # 4f0
3.26 3.06 2.99 3.00 3.00 0.00
I tried it, and used for e.g. KBr.
Best regards, Péter Süle
----------------------------------------------------
Dr. Peter Sule
senior research associate
Institue for Technical Physics and Materials Science
(MTA-MFA), Konkoly-Thege M. 29-33, Budapest, Hungary
tel.: (36) 1 392 2222/3605
fax.: (36) 1 392 22 73
www.mfa.kfki.hu/~sule / s...@mfa.kfki.hu
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On Fri, 7 May 2010, Jonas Baltrusaitis wrote:
I was wondering if anybody could share a working GGA PBE pseudopotential for Br
(bromine). Due to whatever the reason is not available from Abinit, I was
wondering if anybody else came up with robust Br potential themselves
thanks
Jonas
