[Wien] problem in struct2xyz converter
Laurence Marks
L-marks at northwestern.edu
Fri Feb 17 04:15:48 CET 2017
That is for the first error. You probably have a format error in your file
for the second error.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
On Feb 16, 2017 21:13, "Laurence Marks" <L-marks at northwestern.edu> wrote:
> Change the character*80 on line 13 to character*120 -- you possibly have a
> long file name. Recompile pairhess and try again.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Feb 16, 2017 21:03, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> 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
>>> <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=>
>>> -rw-rw-r-- 1 username username 3088 Feb 16 17:40 case.xyz
>>> <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=>
>>>
>>> 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
>>>> <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=>
>>>> 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
>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FhUqcx_dQknmrSSPmkXYaQtx49BnjsjBJ35spD9_aPM&s=z5uYPlhxirDxU45ymmUapkku8EaJ6JO6mRGpAdjy9kE&e=>
>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>>> en at zeus.theochem.tuwien.ac.at/index.html
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FhUqcx_dQknmrSSPmkXYaQtx49BnjsjBJ35spD9_aPM&s=tTklrxp1DqkXz66lKmFoTcQ1p9m-1xJmj4MAFktAJhQ&e=>
>>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170216/0905f473/attachment.html>
More information about the Wien
mailing list