[Wien] [solved] problem in struct2xyz converter

[Dr. K. C. Bhamu]

Dear Gavin and Prof. Laurence

I forgot the thumb rule of DIR name.

I was using some other scripts and I forgot to rename the file. Its working
now.

Thank you very much.

Bhamu

On Fri, Feb 17, 2017 at 9:08 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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> 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
>> -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
>>>
>>
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