[Wien] problem in struct2xyz converter

[Gavin Abo]

Why is case.struct from your directory listing (with ls) in the 
directory xyz?

As you know, the directory name and filename must match [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html ].

case.struct in directory case

or

xyz.struct in directory xyz

On 2/16/2017 8:03 PM, Dr. K. C. Bhamu wrote:
> Dear Gavin
> 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.
>
> Now, I tried the same command as you used but now getting similar/same 
> error.
>
> Please have alook:
>
> kcbhamu at Lenovo-B570:~/xyz$ *ls*
> *case.struct*
> kcbhamu at Lenovo-B570:~/xyz$ x struct2xyz
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/kcbhamu/xyz/xyz.struct
> Image              PC                Routine  Line        Source
> struct2xyz         0000000000408AD7  Unknown Unknown  Unknown
> struct2xyz         00000000004220B3  Unknown Unknown  Unknown
> struct2xyz         0000000000403FAD  readstruct_      13  readstruct.f
> struct2xyz         0000000000402E12  MAIN__     31  struct2xyz.f
> struct2xyz         0000000000402A4E  Unknown Unknown  Unknown
> *libc.so.6*          00002BA2EBCE2830  Unknown       Unknown  Unknown
> struct2xyz         0000000000402949  Unknown Unknown  Unknown
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> error: command   /home/kcbhamu/Wien2k_16/struct2xyz struct2xyz.def   
> failed
> kcbhamu at Lenovo-B570:~/xyz$
>
> I shall mention that similar error also occuring when I use struct2cif.
>
> Sincerely
> Bhamu
>
>
> On Fri, Feb 17, 2017 at 6:21 AM, Gavin Abo <gsabo at crimson.ua.edu 
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     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:
>
>     username at computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION
>     WIEN2k_16.1 (Release 12/12/2016)
>     username at computername:~/wiendata/case$ ls
>     case.struct
>     username at computername:~/wiendata/case$ x struct2xyz
>      Enter the unitcell-repetitions (like 0x0x0 or 1x1x1)
>      NX NY NZ=
>     1 1 1
>     struct2xyz END
>     0.0u 0.0s 0:02.28 0.0% 0+0k 0+16io 0pf+0w
>     username at computername:~/wiendata/case$ ls -l case.xyz
>     <http://case.xyz>
>     -rw-rw-r-- 1 username username 3088 Feb 16 17:40 case.xyz
>     <http://case.xyz>
>
>     On 2/16/2017 2:17 PM, Dr. K. C. Bhamu wrote:
>
>         Dear Wien2k Users
>
>         I am trying to convert my struct file into xyz format but I am
>         getting below error:
>
>         forrtl: severe (66): output statement overflows record, unit
>         -5, file Internal Formatted Write
>         Image              PC                Routine  Line   Source
>         struct2xyz         0000000000408AD7  Unknown   Unknown Unknown
>         struct2xyz         00000000004301BA  Unknown   Unknown Unknown
>         struct2xyz         000000000042E4AA  Unknown   Unknown Unknown
>         struct2xyz         0000000000402DE8  MAIN__       69 struct2xyz.f
>         struct2xyz         0000000000402A4E  Unknown   Unknown Unknown
>         libc.so.6          00002B199E5B3830  Unknown   Unknown Unknown
>         struct2xyz         0000000000402949  Unknown   Unknown Unknown
>
>         I went through mailing list and there is only one thread:
>         http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html
>         <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html>
>          which could not solve my problem.
>
>         My complier is MKL+ifort on ubuntu Laptop with Wien2k_16.1 code.
>
>         The struct file is attached here.
>
>         The struct2xyz.f file is kept at the end of this email.
>
>         Please suggest me how to solve this problem.
>
>         Sincerely
>         Bhamu
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170216/f941f8dc/attachment-0001.html>