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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