[Pw_forum] vc-relax problem

[Manu Hegde]

Hello,

I am trying to do vc-relax calculations on Ti-doped In2O3 system and it
contains 80 atoms. My doping concentration of Ti is about 12%. I just did
the relax calculations for 6% doping concentration and it worked well. Now
I would like to do vc-relax in order to get the change in lattice
parameters. But vc-relax calculations for 12% Ti doping concentration is
not converging at all after 100 iterations. I have attached my input file
please have a look.

Thanks and Regards,
Manu

Dr. Manu Hegde
Postdoctoral Fellow
Department of Chemistry
University of Waterloo
Waterloo, ON.
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