[Wien] Convergence of internal degrees of freedom in the strained configuration

[Anupriya Nyayban]

Dear Sir,

I am trying to find elastic coefficients for an orthorohmbic system using
IRelast package. I have set the command run option via calling
"O_set_elast_lapw"
runcommand1: run_lapw -ec 0.0001 -in1new 2
runcommand2:run_lapw -ec 0.0001 -in1new 2
                       :min_lapw -j "run_lapw -I -fc 1.0 -i 60 -p" .
Hopefully, it syas that I have done the geometrical optimization for the
strained configuration. If so then why did I find the warning for c44 as
"please restart anew from the final position" (after executing ORTHO.job).
If I apply the strain as -2, -1, 1, 2, 3 (%) without the unstarined one
(i.e. 0%), then is there any change in the values of final elastic
coefficients after analysis?

Thank you in advance.

With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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