Subject: problems computing cholesky decomposition error while running bands calculation using QE 7.1 - reg
*Dear QE users,* I am trying to calculate the band structure of a material that contains a substitutional metal defect and a metal vacancy. However, I am encountering a Cholesky decomposition error during the bands calculation. I have used the same pseudopotential to perform calculations on a similar structure containing only the substitutional metal defect, and in that case I did not encounter any problems. I am also attaching the files here. I used PAW pseudopotentials from Quantum ESPRESSO database. Could anyone please suggest what might be going wrong? Any guidance would be greatly appreciated. Thank you. Regards K. Nithish Sriram Research Scholar School of Physics Madurai Kamaraj University India
scf.in
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band.in
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band.out
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