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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