[Wien] error in nn

[Gavin Abo]

Dr. Chakrabarti,

Some comments off the mailing list.

Yes, it is due to an error in the struct file.

To determine why you are getting the error, you would need to provide 
the struct file and explain how the struct file was created (Was it 
created by hand, w2web's StructGen, makestruct_lapw, or from another 
program like "x sgroup".

As you can see in the error message, the error occurred on line 138 in 
nn.f.  In your path you have WIEN2K_14, so it looks like you are using 
one of the WIEN2k 14.x versions.  Assuming that you are using WIEN2k 
14.2, if you check line 138 in SRC_nn/nn.f, it has on that line in the 
source code:

       read(20,17) A(1),A(2),A(3),alpha,beta,gamma

So it looks like the program failed to read your lattice parameters 
(lattice constants and lattice angles).

The program expects to read float values for lattice parameters on line 
4 in the struct file.  However, if it reads something else like words 
(characters) instead, that might be the cause of this error.

Kind Regards,

Gavin

On 1/27/2016 8:15 PM, shamik chakrabarti wrote:
> Dear wien2k users,
>
>                           We have tried to simulate a heusler alloy. 
> During initialization it shows input conversion error. I am appending 
> the error below.
>
> forrtl: severe (64): input conversion error, unit 20, file 
> /home/akdas/Srimanta/GGA+U/Co2FeGe_optimised2/Co2FeGe_optimised2.struct
> Image              PC                Routine Line        Source
> nn                 000000000042FFA9  Unknown Unknown  Unknown
> nn                 0000000000404258  MAIN__ 138  nn.f
> nn                 0000000000403256  Unknown Unknown  Unknown
> libc.so.6          0000003E0FC1ED1D  Unknown Unknown  Unknown
> nn                 0000000000403149  Unknown Unknown  Unknown
> 0.002u 0.001s 0:10.85 0.0%    0+0k 0+16io 0pf+0w
> error: command   /usr/local/bin/WIEN2K_14/nn nn.def   failed
>  n stop error n
>
> Is it due to some error in the struct file?..
>
> Looking forward to your response in this regard.
>
> Thanks in advance,
>
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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