Dear All,
I tried to compile siesta-2.0 with pgi 6.0 compilor under x86-64
environment.
With arch.make file that tested for siesta-1.31, i can compile the
siesta-2.0 package without any complain.
But siesta-2.0 cannot finish any computation even for simple h2o energy
caclulation. All error infor
Oh sorry, I should have looked at this page:
http://staff.aist.go.jp/t-ozaki/vps_pao2006/vps_pao.html
There plenty of pseudos available for most elements, so just useful to
take core radii from wrote:
Dear Vasilii,
thank you for the information. Yes, there are some input file
templates availab
Dear Vasilii,
thank you for the information. Yes, there are some input file
templates available together with ADPACK sources, so I can take cutoff
radii. Unfortunately, not all the elements I need are available.
I put below the link for other users to make use of this:
http://staff.aist.go.jp/t-
I think that you could use the radii from Dr. Ozaki's database of
pseudopotentials for OpenMX. Since the method is essentially the same, and
the database is said to be more or less tested, everything should be OK,
although I didn't have the time to try this myself yet. You can find the
parameters
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