<div dir="ltr">Dear Gavin<div>Previously, I was tryied "x struct2xyz case.struct" and "struct2xyz case.struct" but I got the same error that  I mentioned in my previous email.</div><div><br></div><div>Now, I tried the same command as you used but now getting similar/same error.</div><div><br></div><div>Please have alook:</div><div><br></div><div>kcbhamu@Lenovo-B570:~/xyz$ <b>ls</b></div><div><b>case.struct</b></div><div>kcbhamu@Lenovo-B570:~/xyz$ x struct2xyz</div><div>forrtl: severe (24): end-of-file during read, unit 20, file /home/kcbhamu/xyz/xyz.struct</div><div>Image              PC                Routine            Line        Source             </div><div>struct2xyz         0000000000408AD7  Unknown               Unknown  Unknown</div><div>struct2xyz         00000000004220B3  Unknown               Unknown  Unknown</div><div>struct2xyz         0000000000403FAD  readstruct_                13  readstruct.f</div><div>struct2xyz         0000000000402E12  MAIN__                     31  struct2xyz.f</div><div>struct2xyz         0000000000402A4E  Unknown               Unknown  Unknown</div><div><b>libc.so.6</b>          00002BA2EBCE2830  Unknown               Unknown  Unknown</div><div>struct2xyz         0000000000402949  Unknown               Unknown  Unknown</div><div>0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div><div>error: command   /home/kcbhamu/Wien2k_16/struct2xyz struct2xyz.def   failed</div><div>kcbhamu@Lenovo-B570:~/xyz$</div><div><br></div><div>I shall mention that similar error also occuring when I use struct2cif.</div><div><br></div><div class="gmail_extra">Sincerely</div><div class="gmail_extra">Bhamu</div><div class="gmail_extra"><br></div><div class="gmail_extra">
<br><div class="gmail_quote">On Fri, Feb 17, 2017 at 6:21 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I tried the case.struct file that you sent and followed the advice in the post at the link you sent. However, I'm not seeing the error that you report:<br>
<br>
username@computername:~/wienda<wbr>ta/case$ cat $WIENROOT/WIEN2k_VERSION<br>
WIEN2k_16.1 (Release 12/12/2016)<br>
username@computername:~/wienda<wbr>ta/case$ ls<br>
case.struct<br>
username@computername:~/wienda<wbr>ta/case$ x struct2xyz<br>
 Enter the unitcell-repetitions (like 0x0x0 or 1x1x1)<br>
 NX NY NZ=<br>
1 1 1<br>
struct2xyz END<br>
0.0u 0.0s 0:02.28 0.0% 0+0k 0+16io 0pf+0w<br>
username@computername:~/wienda<wbr>ta/case$ ls -l <a href="http://case.xyz" rel="noreferrer" target="_blank">case.xyz</a><br>
-rw-rw-r-- 1 username username 3088 Feb 16 17:40 <a href="http://case.xyz" rel="noreferrer" target="_blank">case.xyz</a><br>
<br>
On 2/16/2017 2:17 PM, Dr. K. C. Bhamu wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k Users<br>
<br>
I am trying to convert my struct file into xyz format but I am getting below error:<br>
<br>
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write<br>
Image              PC                Routine  Line        Source<br>
struct2xyz         0000000000408AD7  Unknown   Unknown  Unknown<br>
struct2xyz         00000000004301BA  Unknown   Unknown  Unknown<br>
struct2xyz         000000000042E4AA  Unknown   Unknown  Unknown<br>
struct2xyz         0000000000402DE8  MAIN__       69  struct2xyz.f<br>
struct2xyz         0000000000402A4E  Unknown   Unknown  Unknown<br>
libc.so.6          00002B199E5B3830  Unknown   Unknown  Unknown<br>
struct2xyz         0000000000402949  Unknown   Unknown  Unknown<br>
<br>
I went through mailing list and there is only one thread: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg06332.html</a>   which could not solve my problem.<br>
<br>
My complier is MKL+ifort on ubuntu Laptop with Wien2k_16.1 code.<br>
<br>
The struct file is attached here.<br>
<br>
The struct2xyz.f file is kept at the end of this email.<br>
<br>
Please suggest me how to solve this problem.<br>
<br>
Sincerely<br>
Bhamu<br>
</blockquote>
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</blockquote></div><br></div></div>