[Wien] error in monoclinic optimization

[Lyudmila Dobysheva]

On 08.04.2015 14:06, wasim raja Mondal wrote:
>           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
> Is it reason for the error? How can I find alpha(2)? In which file?

I don't know.

On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
>>     1) take the earliest version of WIEN

Of course, I meant here the most fresh version, the last one.

>>     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.

   Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
         lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------