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<div class="moz-cite-prefix">Dr. Chakrabarti,<br>
<br>
Some comments off the mailing list.<br>
<br>
Yes, it is due to an error in the struct file.<br>
<br>
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". <br>
<br>
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:<br>
<br>
read(20,17) A(1),A(2),A(3),alpha,beta,gamma<br>
<br>
So it looks like the program failed to read your lattice
parameters (lattice constants and lattice angles).<br>
<br>
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.<br>
<br>
Kind Regards,<br>
<br>
Gavin<br>
<br>
On 1/27/2016 8:15 PM, shamik chakrabarti wrote:<br>
</div>
<blockquote
cite="mid:CAMqRRNZEEmFmPj7_hJ0pBzxdmt986DXODyQEcz4djNy5yAPWyQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Dear wien2k users,<br>
</div>
<div> <br>
We have tried to simulate a heusler
alloy. During initialization it shows input conversion error.
I am appending the error below.</div>
<div><br>
forrtl: severe (64): input conversion error, unit 20, file
/home/akdas/Srimanta/GGA+U/Co2FeGe_optimised2/Co2FeGe_optimised2.struct<br>
Image PC Routine
Line Source <br>
nn 000000000042FFA9 Unknown
Unknown Unknown<br>
nn 0000000000404258 MAIN__
138 nn.f<br>
nn 0000000000403256 Unknown
Unknown Unknown<br>
libc.so.6 0000003E0FC1ED1D Unknown
Unknown Unknown<br>
nn 0000000000403149 Unknown
Unknown Unknown<br>
0.002u 0.001s 0:10.85 0.0% 0+0k 0+16io 0pf+0w<br>
error: command /usr/local/bin/WIEN2K_14/nn nn.def failed<br>
n stop error n <br>
<br>
Is it due to some error in the struct file?..</div>
<div><br>
</div>
<div>Looking forward to your response in this regard.</div>
<div><br>
</div>
<div>Thanks in advance,</div>
<div><br>
</div>
<div>with regards,<br>
<div>-- <br>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>Dr. Shamik Chakrabarti<br>
Research Associate</div>
<div><span style="font-size:12.8px">Electroceramics
Lab</span><br>
Dept. of Metallurgical & Materials Engineering<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA</div>
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