Hello everyone,
I am doing a calculation with QE version 7.2 and thermo pw version 1.8.2.
The files running fine with the quantum espresso but giving error while running it with thermo pw.
Error in routine initialize_elastic_cons (1):
Laue class not available
thermo_control file is here:
&INPUT_THERMO
what='scf_elastic_constants',
frozen_ions=.FALSE.
continue_zero_ibrav=.TRUE.
find_ibrav=.TRUE.
I tried all the possible ways but failed. Kindly help.
Note : I am doing it with ibrav=0 for a material with FCC structure with suitable cell parameter block.
Hi, Abhinav
I faced to similar trouble when I tried with supercell.
Copy and paste from "https://dalcorso.github.io/thermo_pw/thermo_pw_help.html#:~:text=Laue%20class%20not%20available%20when,T_h%2C%20O%2C%20or%20O_h."
Laue class not available when computing elastic constants.
- This error usually means that your system has less symmetry than expected from the Bravais lattice. For instance there is no Laue class available for a solid with a cubic Bravais lattice and point group symmetry different from T, T_d, T_h, O, or O_h.
- In this case the thermo_pw output writes that the point group and the Bravais lattice are not compatible and gives a set of Bravais lattices compatible with the symmetry. If you think that the symmetry of your system is correct, then you should use one of the Bravais lattices suggested by thermo_pw. Instead if some symmetry is missing for other reasons (see the Quantum Espresso PW user’s guide for possible reasons), then correct the problem before running the elastic constant calculation.
- If you are using supercells or you have a low dimensional system in a supercell, then probably thermo_pw is not yet suited to compute automatically the elastic constants of your system.
In resume, thermo_pw with supercell are "not good". If you really need a supercell calculation, I recommend make a perturbation for yourself or use the ElaStic package.
I hope this proves helpful. Warm regards!
This error can occur when there is an inconsistency or an issue with the input settings.
Few suggestions:
1. Verify Input Files: Double-check your input files, especially the thermo_control file. Ensure that all the required input parameters are correctly specified. Pay attention to the crystal structure information, such as lattice parameters, atomic positions, and symmetry settings.
2. Check Thermo PW Version Compatibility: Ensure that the version of thermo_pw you are using (version 1.8.2) is compatible with your QE version (7.2). Incompatibilities between different versions can sometimes lead to errors. Consider updating or matching the versions of both codes if necessary.
3. Review the Crystal Symmetry: For an FCC crystal structure (ibrav=0), it is crucial to specify the correct symmetry settings. Make sure that the crystal symmetry information, including the space group or lattice vectors, is accurately defined. Incorrect symmetry settings can lead to issues with determining the Laue class.
Hope it helps:credit AI
Dear Abhinav Nag,
Did you solve your issue with Thermo_PW? If I can add my two cents, in my experience, Thermo_PW despises ibrav=0 and also Quantum Espresso is recommending using the proper Ibrav for your structure. Is it difficult to provide the ibrav proper index and transform your vectors into a, b, c and the respective angles?
Regards,
Roberto
You have to use the right version of thermo_pw that match with the version of quantum espresso. The problem is for the mismatch between two version.
I have also encountered your issue before. When using ICP to measure the concentration of metal ions in the leaching solution, it is important to note that the measurement results may not be accurate when the concentration of metal ions in the leaching solution is too high. ICP has a measurement range, and when it exceeds the measurement range, the staff need to continuously dilute the solution, which will greatly increase the measurement error, So during the ICP measurement process, it is necessary to ensure that the solution concentration is at PPB level or below
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