[Wien] some one using elast package can help me [INVALID INPUT PARAMETER]
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Sep 26 15:39:03 CEST 2019
hmmm,
Thanks Prof. Marks for suggesting to try a manual approach and I found one
case_scf* was missing.
I managed many calculations with a script so in the problematic case,
tetra__-4.0* calculations terminated incorrectly.
Now, I managed the calculations.
Thank you very much.
Regards
Bhamu
On Thu, Sep 26, 2019 at 6:39 PM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
> 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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