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

[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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