[Wien] Error in det_lat_NSM(): the special conditions not satisfied

[Peter Blaha]

I need a specific case.struct file and the corresponding error.

Presumable all (most) of your struct files are wrong.

"tolerance problem": usually it means that your positions in case.struct are not
"accurate". This happens typically for truncated 1/3 or 1/6; or sometimes it is just
"rounding errors" in the last digit, which should be corrected.


Am 31.01.2012 15:00, schrieb Ghosh SUDDHASATTWA:
> Dear Wien2k users,
>
> I have been working on a monoclinic system. I tried to find equivalent structures using the Bilbao Crystallographic Server. One of the structures generated gives the
> following error when I do init_lapw from command line ( not from w2web) (latest version of Wien2k is being used).
>
>>  sgroup (19:25:19) Error in det_lat_NSM(): the special conditions not sa
>
> tisfied.
>
> Try to change TOL parameter defined in type_sg.h,or it may be a bug in the progr
>
> am :-(
>
> Accuracy problem. Please run with different tolerance (x sgroup -settol .0000010
>
> 0)
>
> Error in det_lat_NSM(): the special conditions not satisfied.
>
> Try to change TOL parameter defined in type_sg.h,or it may be a bug in the progr
>
> am :-(
>
> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> error: command /home/appl/wien2k/sgroup -wi test.struct -wo test.struct_sgroup
>
> -set-TOL=0.00001 failed
>
> Another structure gives error during x symmetry
>
>>  symmetry (19:28:51) alpha(3) .lt. 89.8; reset to 90.1
>
> ERROR: negative position in rstruc. Please report
>
> Moreover, the unusual thing about this rstruc error is that it always comes when I work with a monoclinic system with a composition AB2 type.
>
> I am not sure if the problem is related to the rstruc problem I discussed before after which Dr. Blaha had posted a revised subroutine.
>
> Any suggestions please
>
> Regards
>
> Suddhasattwa
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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