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,


Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
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
nn (12:18:17)  specify nn-bondlength factor: (usually=2) [and
optionally dlimit, dstmax (about
  1.d-5, 20)]
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          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  
 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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