I am facing problem in calculating elastic constants by thermo_pw.x in QE. It is producing the necessary files but at the end it is showing the error
" Error in routine initialize_elastic_cons (1):
Incorrect lattice for triclinic system".
Can anyone please help me?
&INPUT_THERMO
what='mur_lc_elastic_constants',
frozen_ions=.false.
/
Hello Kashfi Uddin
Thermo_pw doesn't work exactly like Quantum ESPRESSO does. When you activate thermo_pw, with that thermo_control specifications, it produces many files and folders, that are saved in the output directory. The point is that if you start the same calculation again, it will not begin from "zero", it will use the results from a previous calculation. I strongly recommend that you delete any file produced by thermo_pw before you start a new calculation.
What must have happened in your case was that you did some calculation, thermo_pw produced many files, and when you start a new one with this cubic structure, it conflicts with the PREVIOUS structure you calculated.
I used your input and everything worked normally. Delete all the files thermo_pw produced, and start again.
Feel free to reply if you need more help with this.
Best regards,
Ricardo Tadeu
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