[Wien] lcore Stops

[David Tompsett]

Dear All,

I am having a problem while attempting an scf calculation of Ag5Pb2O6.

In setting up the calculation the default RMT's mean that there is core 
charge leakage from the large Pb atom if one uses the default separation 
energy of 6.0Ry.
I have tried to get around this in two ways:
1) Set the separation to 8.0Ry. The lstart indicates no leakage.
2) Increase the RMT of Pb (and decrease that of O to compensate) so that 
even with 6.0Ry separation input to lstart there is no charge leakage.

In both cases lcore fails in the same way. The program lcore fails right 
after it is called leaving no output or error file that I can find.

lapw2 seems to have produced all of its output files successfully.

In case (2) above I also attempted to reduce RKmax to adjust for the 
smaller value of RMTmin, but the same type of error occurs.

Is there something else that I should be doing in the setup? Or does 
anyone know where I should look to find the relevant error?

Thank you,
David.

-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/