[Wien] error in monoclinic optimization

[wasim raja Mondal]

Hi,
         I think structure is correct because it has run successfully in
quantum espresso. In the initialization I am getting this warning:
 Commandline: *x symmetry *
Program input is: *""*

 alpha(2) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.00 0.0% 0+0k 0+48io 0pf+0w


Is it reason for the error? How can I find alpha(2)? In which file?


Regards

wasim





On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:

> 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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