[Wien] Error in generating case.in1_nmr file

[Peter Blaha]

Your case.in1 file is not correct.

The error occurs when it tries to read EF in the second line of case.in1 
in columns 11-26.

Make sure that in this range a valid EF is given, but not some text.


Am 28.04.2019 um 01:10 schrieb nader:
> Dear Prof. Blaha,
> 
> I am able to do the scf and DOS and band-structure 
> calculations correctly butmy NMR calculations using "x_nmr_lapw -mode in1"
> 
> kept giving me the following error :
> 
> 
> 
> " EXECUTING:     /home/nader/Downloads/Wien2k/nmr -case test2 -mode in1 -nodes 8 -green -ovlpmax 0.4
> 
> forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read
> Image              PC                Routine            Line        Source
> nmr                00000000004AF513  Unknown               Unknown  Unknown
> nmr                00000000004D9B6A  Unknown               Unknown  Unknown
> nmr                00000000004D80EB  Unknown               Unknown  Unknown
> nmr                0000000000466B74  make_in1_                  37  make_in1.f
> nmr                0000000000410573  MAIN__                     19  nmr.f
> nmr                000000000040326E  Unknown               Unknown  Unknown
> libc-2.23.so       000014A189266830  __libc_start_main     Unknown  Unknown
> nmr                0000000000403169  Unknown               Unknown  Unknown
> 
> stop error"
> 
> 
> I am facing this error even for simple "TiC" example detailed in the user guide. I searched through the website, I might have missed it, but I couldn't find any solution to this problem.
> I appreciate if you can help me any hint to resolve this problem.
> 
> 
> Thank you,
> Nader Ghassemi,
> Physics and Astronomy Department,
> Texas A&M University.
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at 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
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------