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 ----> ROUNDING PROBLEM. Due to the limited digits of certain numbers rounding problem may cause. STOP...----> ROUNDING PROBLEM. generated struct file is not valid. " The rest 6 distorsions work correctly. The original structure and distorted struct file for c44 calculation are in attachment. Probably I will find a way to resolve this issue by changing the structure file "by hand", but I believe this should not have happened in the first place. The question is whether there is a regular way to resolve this issue? Thank you in advance. Sincerely yours, Mikhail Nestoklon
CsAgBiBr_t.struct
Description: Binary data
CsAgBiBr_t_c44_1.5.struct
Description: Binary data
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