I think your error is due to the results of (c11+2c12) = -0.091 (GPa) (also the value of c12 = -58.679 (GPa)) for order of fit=4. Because this value does not satisfy the Born stability criteria. In other words this value should be positive to have the compound with mechanical stability. However, to solve this, I suggest you at first check your input files carefully and then change your volume% (or add other volumes% to your current volumes%) that you select for your current elastic calculations. The best, Reyhaneh Ebrahimi
On Thu, Sep 8, 2022 at 8:33 AM AJAY SINGH VERMA <ajay_...@hotmail.com> wrote: > 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. > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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