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 <gs...@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@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 >> -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 >>> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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