[Wien] IRelast error in C_ana_elast_lapw

[AJAY SINGH VERMA]

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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