[Wien] Error in running x sgroup

[Peter Blaha]

Most likely a wrong struct file ?
Something like eg.   H  (hexagonal) Lattice, but angle beta ne 90,....

When i submit the calcined-alpo18 for the calculation of EFG by using Wien2k. & i initilize the calculation.during this initilization calculation i give the commandline: X group and it give me following error.....

Commandline: x sgroup 
Program input is: "" 

error: beta = 90.010000  and not equal 90. Exiting now.
error: beta = 90.010000  and not equal 90. Exiting now.
diff: cal-alpo18.outputsgroup: No such file or directory
error: beta = 90.010000  and not equal 90. Exiting now.
0.00u 0.00s 0:00 0% 0+0k 0+0io 0pf+0w


 


Continue with

How can i solve this problem?
If anybody know so give me a solution.

Thanks for all

regard
Yamini



     

  


Yamini Avadhut
> Central NMR Facility
> National Chemical Laboratory
> Pune-411 008
> India


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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