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<div class="moz-cite-prefix">Why is case.struct from your directory
listing (with ls) in the directory xyz? <br>
<br>
As you know, the directory name and filename must match [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html</a>
].<br>
<br>
case.struct in directory case<br>
<br>
or<br>
<br>
xyz.struct in directory xyz<br>
<br>
On 2/16/2017 8:03 PM, Dr. K. C. Bhamu wrote:<br>
</div>
<blockquote
cite="mid:CAJYci+RsgG8QL=rX5AyocEoxsPdjP3XmQiYEXLo3Y7bbGLwsFQ@mail.gmail.com"
type="cite">
<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$</div>
<div><br>
</div>
<div>I shall mention that similar error also occuring when I use
struct2cif.</div>
<div><br>
</div>
<div class="gmail_extra">Sincerely</div>
<div class="gmail_extra">Bhamu</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">
<br>
<div class="gmail_quote">On Fri, Feb 17, 2017 at 6:21 AM,
Gavin Abo <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">I tried
the case.struct file that you sent and followed the advice
in the post at the link you sent. However, I'm not seeing
the error that you report:<br>
<br>
username@computername:~/wienda<wbr>ta/case$ 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
moz-do-not-send="true" href="http://case.xyz"
rel="noreferrer" target="_blank">case.xyz</a><br>
-rw-rw-r-- 1 username username 3088 Feb 16 17:40 <a
moz-do-not-send="true" 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 moz-do-not-send="true"
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>
</blockquote>
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