Dear users I have two quick queries, first can we relax N2 (diatom) unit cell in QE and second is I attached here my input and output file of the N2 unit cell please check these files. In the magnetization calculation I got 10.51 bohr /unit cell but N2 should have 0.0 magnetization.
-- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry
n2_mag.out
Description: chemical/gulp
n2_mag.in
Description: Binary data
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