[Wien] Hi calculation elastic constants of hexagonal structure error

[Gavin Abo]

Looks basically the same as the kgen error in the post at: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05507.html

As derived from that post, a problem probably occurred and was ignored 
earlier during the execution of the elastic program (I didn't try to 
deduce which one [e.g., IRelast: 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf 
(section 8.8 on page 147 in the WIEN2k 14.2 usersguide) or ElaStic: 
http://exciting-code.org/elastic ]).

The end-of-file during read error message seems to indicate that there 
is incomplete data in your KZnSb-Wurtz-GGA.struct in directory 
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/.

Did you check KZnSb-Wurtz-GGA.struct?  Is it empty when it should not 
be?  After copying KZnSb-Wurtz-GGA.struct to another location while in a 
KZnSb-Wurtz-GGA folder, did it pass the struct file checks during 
init_lapw (x nn, x sgroup, x symmetry) without any errors?

The Line column in the diagnostic output has just Unknown.  The lack of 
a line number might indicate that the program was not compiled with 
-traceback.  If you did not compile with -traceback, recompiling with 
-traceback might give line number and source file information in the 
diagnostic output [ https://software.intel.com/en-us/node/694535 ].  You 
might be able to use that information to help narrow down which data in 
the struct file is incomplete or missing.

On 12/10/2016 9:12 AM, guendouz nadin wrote:
> inversion is NOT present
> >input files for lapw1c/2c prepared, no inversion present(14:36:47)
> next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct
> ImagePCRoutineLineSource
> kgen00000000004895AEUnknownUnknownUnknown
> kgen0000000000488046UnknownUnknownUnknown
> kgen00000000004634C2UnknownUnknownUnknown
> kgen0000000000451B0C UnknownUnknownUnknown
> kgen000000000045102CUnknownUnknownUnknown
> kgen000000000041DB30UnknownUnknownUnknown
> kgen0000000000402DCAUnknownUnknownUnknown
> kgen000000000040276CUnknownUnknownUnknown
> libc.so.600002B41B76E6B05UnknownUnknownUnknown
> kgen0000000000402669UnknownUnknownUnknown
> n stop error n
> cp: cannot stat ‘KZnSb-Wurtz-GGA.clmsum’: No such file or directory
> new_super.clmsum not present, no extrapolation in this cycle
> starting parallel dstart at Fri Dec9 14:36:47 EET 2016
> -------- .machine0 : processors
> running dstart in single mode
> ERROR IN STRUCT FILE READ
> **dstart crashed!
> cat: No match.
> 0.020u 0.012s 0:00.07 42.8%0+0k 0+56io 0pf+0w
> error: command/home/nadin/Wien14/dstartpara -c dstart.deffailed
> no KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary for lapw0 !
> >stop error
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