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

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Thu Sep 26 15:09:24 CEST 2019 

Thank you Prof. Gerhard and Marks,
I am checking the calculations manually and preparing *ene and *lat files.
I see some files are missing.
Will update here for final conclusions, what mistake I did.
Regards
Bhamu



On Thu, Sep 26, 2019 at 6:32 PM Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> 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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