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 li
This error comes from this fact that minus value of c12 for your
calculations(i think for c12 less than -50) leads to Inverse matrix of
ELC-matrix is not calculate correctly.
With best,
Morteza
- Forwarded Message - From: "m_jama...@yahoo.com"
To: "wien@zeus.theochem.tuwien.ac.at"
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.
Howev
1) i think your results are not correct.
2) usually, results of order of fit= 3 are acceptable.
3) error comes from minus value of c12 = -58. for order of fit= 4
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at
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) =
5 matches
Mail list logo
