Live by the computer, die by the computer. If you treat IRelast as a black box that will give you "truth", then things can go wrong -- obviously they have!
What you need to do is look at the numbers for the energy versus strain yourself. Plot them -- do they look sensible or not? Use something like Excel to fit a polynomial, or one of many simple softwares. If you have odd values, did one of them not converge or something else -- check that directory. The most important computer to use is the one above your eyes. Never assume that software is better than your brain; sometimes it is, often not. --- 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 Thu, Sep 8, 2022, 10:33 AM AJAY SINGH VERMA <[email protected]> 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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