Re: [Wien] IRelast creates incorrect structure file

2024-07-10 Thread Nestoklon Mikhail
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

Re: [Wien] IRelast creates incorrect structure file

2024-07-09 Thread morteza jamal via Wien
What are the values of strains?? You should change value of strain to avoid ROUNDING PROBLEM. Sent from Yahoo Mail on Android___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-

Re: [Wien] IRelast creates incorrect structure file

2024-07-09 Thread morteza jamal via Wien
Dear N. Mikhail , I will try to check your structure and guide you as soon.With best,Morteza Sent from Yahoo Mail on Android___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-

[Wien] IRelast creates incorrect structure file

2024-07-05 Thread Nestoklon Mikhail
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