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

[Fecher, Gerhard]

Dear Bahmu,
there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it should not matter which version one uses (supposed they are compiled correctly)

***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
shows that a problem in anaelast appears when trying to fit the data for tetra (maybe later for rhomb, too)

this means your tetra.lat and/or tera.ene files have a problem (and/or rhomb.ene and/or rhomb.lat) 
they should be created by the ana_elast_lapw script (not by the anaelast program !)
the existence of eos.xxx files only is not enough !

Do all necessary files exist and are all names and directories correct ? 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbhamu85 at gmail.com]
Gesendet: Donnerstag, 26. September 2019 14:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

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<mailto: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<http://www.numis.northwestern.edu>

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