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Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Thank you for the mail. In fact, I had used the option after I saved the
structure file. I had initialized SCF before I did geometry
optimization. If there was a problem in the overlapping spheres, x nn
would have given an error during SCF. It did not, and SCF converged in
21 cycles. SCF
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