[Wien] IRelast error in C_ana_elast_lapw

[m_jamal57 at yahoo.com]

 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_jamal57 at yahoo.com" <m_jamal57 at yahoo.com>To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>Sent: Thursday, September 8, 2022, 10:16:31 PM GMT+4:30Subject: Re: [Wien] IRelast error in C_ana_elast_lapw
 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


  
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