[Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Laurence Marks]

Probably you have some incorrect energies or something else is wrong in one
or more of your calculations. It might be that there is a format problem;
if you used 19.1 to calculate use the 19.1 elastic package. And/or switch
to only using 18.2. I suggest that you plot the values by hand, which may
also indicate the problem.

Without the actual values you used I doubt that anyone can help you much
more than this. They would need to replicate the problem in order to solve
it.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Wien2k users,
>
> I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
> not figure it out how to solve this problem.
> I run a elastic calculation with very recent version of Wien2k and then
> tried to fit the data with Wien2k_18.2.
> For one case I do not see any issue but for another case (225 SG for both
> the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
> tetra.strain, and tetra.fit in the */results/output data.
> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
> seems okay to me.
> The */results/*struct files are correctly read from its home dir (one step
> own dir).
> I compared the case with another case which has been compiled with no
> error/warning and I see no data file is missing.
>
>
> The message on screen I am getting is
>
>
> eos_
> tetra_
> rhomb_
>  ***************************************
>  ***************************************
>   We are calculating elastic tensor for
>          F Cubic phase:
>    blebleble
>
>           At volume:
>   1066.03 bohr^3 per formula
>  ***************************************
>  ***************************************
>
>
>  *****************************
> Birch Murnaghan fit done
>
> At volume=   1066.03 bohr^3
> Pressure is: 0.000012 a.u. or   0.178 GPa
> Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
>  *****************************
>
> Hit return to continue
>
>  ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>  ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
>  *  INVALID INPUT PARAMETER.
>  *  ERROR NUMBER = 2
>  *
>  ***END OF MESSAGE
>
>  ***JOB ABORT DUE TO UNRECOVERED ERROR.
> 0          ERROR MESSAGE SUMMARY
>  LIBRARY    SUBROUTINE MESSAGE START             NERR     LEVEL     COUNT
>  SLATEC     DPOLFT     INVALID INPUT PARAME         2         1         1
>
>
> **********************************
> ******** Plotting results ********
> **********************************
>
> press RETURN to continue
>
> Do you want a hardcopy? (y/N)
> press RETURN to continue
> "tempor", line 4: warning: Cannot find or open file "tetra.strain"
> "tempor", line 4: warning: Cannot find or open file "tetra.fit"
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)
> press RETURN to continue
> "tempor", line 4: warning: Cannot find or open file "rhomb.strain"
> "tempor", line 4: warning: Cannot find or open file "rhomb.fit"
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)
> mv: No match.
>
>
> Any help will be appreciated.
>
> Regards
> Bhamu
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