[Wien] IRelast error in C_ana_elast_lapw

[Laurence Marks]

My guess. Neither a "reverse parabola", which has a maximum, not "linear",
which has none are physically reasonable right. Either you are far from the
minimum energy, your structure is unstable or something else is wrong.
Ensure that you are at a stable minimum before trying to do the elastic
constants.

Just my guess based upon what you said in your email. Did you mean
"reverse"?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 10, 2022, 9:42 AM AJAY SINGH VERMA <ajay_phy at hotmail.com> wrote:

> Dear Sir,
> While running IRelast for the same cubic material, I changed volume
> optimization of percentage parameter and also rmt reduction. In results, I
> am getting linear curve and reverse parabola. In 4th fitting, result cant
> be found for Reuss and Hill elastic constant prediction. Moreover, the
> same syntax error is also there.
> Kindly help
> ------------------------------
> *From:* AJAY SINGH VERMA
> *Sent:* Thursday, September 8, 2022 9:03 PM
> *To:* wien-request at zeus.theochem.tuwien.ac.at <
> wien-request at zeus.theochem.tuwien.ac.at>; wien zeus <
> wien at zeus.theochem.tuwien.ac.at>; m_jamal57 at yahoo.com <m_jamal57 at yahoo.com
> >
> *Subject:* IRelast error in C_ana_elast_lapw
>
> Dear all,
>
> While running C_ana_elast_lapw for my compound, I am getting following
> error given below in order of fit 4. Result for order 2 and 3 is being
> shown properly. Output order file has been attached.
> Kindly help.
>
>
> ORDER OF FIT IS :  4 , At volume = 2365.41197 (bohr^3) ########
> (c11-c12) = 175.946 (GPa)
> (c11+2c12) = -0.091 (GPa)
> (c44) = 1.175 (GPa)
> ________________________________________
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> c11 = 117.267 (GPa)
> c12 = -58.679 (GPa)
> c44 = 1.175 (GPa)
> =======================================================================
>
> Prediction VOIGT Bulk modulus by using elastic constant values  = -.030
> (GPa)
> Prediction REUSS Bulk modulus by using elastic constant values  =  (GPa)
> Prediction HILL  Bulk modulus by using elastic constant values  =  (GPa)
>
> Prediction VOIGT Shear modulus by using elastic constant values = 35.894
> (GPa)
> Prediction REUSS Shear modulus by using elastic constant values =  (GPa)
> Prediction HILL  Shear modulus by using elastic constant values =  (GPa)
>
> Prediction VOIGT Young modulus by using elastic constant values = -.270
> (GPa)
> Prediction REUSS Young modulus by using elastic constant values =  (GPa)
> Prediction HILL  Young modulus by using elastic constant values =  (GPa)
>
> Prediction VOIGT Poisson's coefficient by using elastic constant values =
> -1.003
> Prediction REUSS Poisson's coefficient by using elastic constant values =
> Prediction HILL  Poisson's coefficient by using elastic constant values =
>
> You can find these data in the output-order file.
>
>
> Thanks and Regards.
>
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