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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