On 08.04.2015 09:55, wasim raja Mondal wrote:
SECLR4 - Error
Such an error in older versions of WIEN had appeared sometimes because
of (IMHO) unexpected orthogonality of basis which, maybe occasionally,
appeared when one reduced interatomic distances.
I would make the following:
1) take the earliest version of WIEN
2) make a fresh directory and copy there the last struct and
initialization files, reproduce the error under fresh WIEN,
play with parameters in order to clear the problem,
3) meanwhile, search the mailing list with the words SECLR4 - Error and
see how it was solved earlier
4) send us more information if you fail.
You may also try slightly different lattice parameters, with a hope that
this will help.
By the way, make "x nn" and check if there is no overlapping for this
struct file.
Best wishes
Lyudmila Dobysheva
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