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: "[email protected]"
<[email protected]>To: "[email protected]"
<[email protected]>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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