<div dir="auto">Change the character*80 on line 13 to character*120 -- you possibly have a long file name. Recompile pairhess and try again.<br><br><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Feb 16, 2017 21:03, "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<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/<wbr>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="https://urldefense.proofpoint.com/v2/url?u=http-3A__case.xyz&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FhUqcx_dQknmrSSPmkXYaQtx49BnjsjBJ35spD9_aPM&s=BjR9sXE2-MhKZyr5ykByQai8qSPmsEDKhc_BEX4V42o&e=" rel="noreferrer" target="_blank">
case.xyz</a><br>
-rw-rw-r-- 1 username username 3088 Feb 16 17:40 <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__case.xyz&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FhUqcx_dQknmrSSPmkXYaQtx49BnjsjBJ35spD9_aPM&s=BjR9sXE2-MhKZyr5ykByQai8qSPmsEDKhc_BEX4V42o&e=" 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="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg06332.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FhUqcx_dQknmrSSPmkXYaQtx49BnjsjBJ35spD9_aPM&s=3X4hhBl__fHjkydh1NZbKQ-cP4CVGDw-S2B7LtGfgG8&e=" 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>
</div>
</blockquote></div></div>