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 <[email protected]> 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/[email protected]/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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > [email protected]/index.html >
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