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-ma...@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" <kcbham...@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@Lenovo-B570:~/xyz$ *ls* >> *case.struct* >> kcbhamu@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@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 <gs...@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@computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION >>> WIEN2k_16.1 (Release 12/12/2016) >>> username@computername:~/wiendata/case$ ls >>> case.struct >>> username@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@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@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 >>> e...@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=> >>> >> >>
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