[Wien] Error in init_lapw

[pieper]

Dear Paresh,

your initial .struct is almost certainely wrong. The WARNINGs from nn 
indicate that you put two different atoms at the same locations, 
probably by entering them into equivalent crystalografic positions. Take 
nn's WARNINGs seriously: your calculations will almost certainely crash 
if already nn has problems. At least your calculations will be 
meaningless if you don't understand its complaints since in that case 
you don't understand what the structure the program works with looks 
like.

Start a new case in a fresh directory. Correct your structure, and 
inspect it with your favorite viewer (perhaps with xcrysden as 
recommended in the user guide). When it looks ok try nn again.

Best luck,

Martin


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 22.09.2015 09:12, schrieb Paresh Chandra Rout:
> Dear all,
> I am facing a warning message while setting   nn-bondlength  as
> follows
> nn (12:18:17)  specify nn-bondlength factor: (usually=2) [and
> optionally dlimit, dstmax (about
>   1.d-5, 20)]
> 2
> WARNING: Mult not equal. PLEASE CHECK outputnn-file 
> 
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
> 
> NN created a new Bi2FeReO6_G-type.struct_nn file .
> 
> But when I use Old case.struct file I am able to enter into the next
> step . But when I accept to use the new case.struct case it is just
> get stuck there giving the error message as follows
>  forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine      
>      Line        Source             
> nn                 000000000040779C  MAIN__            
>        396  nn.f
> nn                 000000000040312C  Unknown          
>     Unknown  Unknown
> libc.so.6          0000003F57A1ED5D  Unknown            
>   Unknown  Unknown
> nn                 0000000000403029  Unknown          
>     Unknown  Unknown
> 0.022u 0.002s 0:06.38 0.3% 0+0k 0+480io 0pf+0w
> error: command   /home/paresh/Downloads/WIEN2k_14.2/nn nn.def  
> failed
>  n stop error n 
> 
>  I am proceeding with the old case.struct file . Is there any problem
> if I use old case.struct file for the calculation ? If yes kindly give
> me some direction  to resolve the above problem .
> Any help would be highly appreciated .
> 
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Research Bhopal
> 
> 
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