[Wien] problem in struct2xyz converter

[Gavin Abo]

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
-rw-rw-r-- 1 username username 3088 Feb 16 17:40 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 
>   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