Dear Dr. Jamal,
Thank you for your answer.
In my question I have two files attached: original unstrained structure and
the structure with 1.5 strain to compute C₄₄ which was prepared by IRelast.
I set the strain -1.5, -1, -0.5, -0.25, 0, 0.25, 0.5, 1, 1.5 . The material
of interest is soft and larg
What are the values of strains??
You should change value of strain to avoid ROUNDING PROBLEM.
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Dear N. Mikhail , I will try to check your structure and guide you as soon.With
best,Morteza
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Dear wien2k community,
I am trying to compute the elastic constants of a tetragonal crystal and it
seems that IRelast creates an incorrect structure file for the c44 case.
The error is
"
Tolerance parameter to check ROUNDING PROBLEM is 0.1
|90-alpha|= 0.012886
|90-beta |= 28.937349
> ROUN
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