[QE-users] Issues with vc-relax for a slab

[Anupriya Nyayban]

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
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