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

[Dr. K. C. Bhamu]

Yes, I  also doubt about energy but I could not find any energy related
issue.
Also, switching over Wien2k_18.2 is not an issue as other cases are working
fine.
Please find the data directory here
https://we.tl/t-2d5o1Tp9e2

Regards
Bhamu


On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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