[Wien] SECLR4 - Error in lapw1

[srodriguez at physics.tamu.edu]

Dear Wien2k users:

I am doing a clathrate calculation on WIEN2k 8.2 version, in a Xeon Quad
Core system. Specifically I am trying Ba8Cu6Ge40. In this case all the Cu
atoms are placed on the 6c site in the Wyckoff notation. For this compound
a SECLR4 - Error appears at some stage in lapw1 when doing the
minimization of internal parameters.

I already have tried the suggestions from the mail list. I checked that
the structure file is correct (i.e. I do not have two atoms in the same
place), actually I started with a fresh new calculation using the
structure generator. I also used the –in1new switch to update the case.in1
file. I also reduced the RKMAX from 7 to 5, this makes the scf cycle much
faster but I still get the error at some point. I have done a similar
calculation for Ba8Al6Ge40 with the same structure, and I did not face
these problems. Any suggestion will be highly appreciated.

Attached is the structure file if anyone wants to give a try. Thank you
for any help.

Sergio Y. Rodriguez
Physics Department
Texas A&M University
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