Dear users and experts,
I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
attached input file is for the vc-relax calculation. The following is how
the energy changes after each optimization step. At the last optimization
step ( Energy error = 1.5E+00 Ry), scf didn't converge even after 300
iterations.
Energy error = 0.0E+00 Ry
Energy error = 1.9E+01 Ry
Energy error = 2.5E+01 Ry
Energy error = 2.7E+01 Ry
Energy error = 2.7E+01 Ry
Energy error = 2.7E+01 Ry
Energy error = 2.4E+01 Ry
Energy error = 2.0E+01 Ry
Energy error = 1.5E+01 Ry
Energy error = 1.1E+01 Ry
Energy error = 8.3E+00 Ry
Energy error = 6.5E+00 Ry
Energy error = 5.1E+00 Ry
Energy error = 4.3E+00 Ry
Energy error = 3.7E+00 Ry
Energy error = 3.2E+00 Ry
Energy error = 2.8E+00 Ry
Energy error = 2.5E+00 Ry
Energy error = 2.2E+00 Ry
Energy error = 2.0E+00 Ry
Energy error = 1.7E+00 Ry
Energy error = 1.5E+00 Ry
Please suggest how I can overcome the issue and what may be the reason!Thank you! With regards Anupriya Nyayban IIT Madras, India
zn311vc.in
Description: Binary data
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