[QE-users] vc-relax of doped material

[NAIMI SALMA]

I'm studying CuI doped with Mg using GGA+U, I did the vc-relax for CuI of conventional unit cell, and the relaxation finished within 3H 2m Wall.

After that, I doped the conventional unit cell (8 atoms) by substituting 1 atom by Mg then I did a 'vc-relax' again but it's been 3 days now and the calculation is still running

What can be the problem, please?


Thank you in advance !

 Best regards








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Salma NAIMI
PhD student - Mohamed 5 University-Rabat


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