Dear all, I am doing DOS calculations at different doping levels in a 72 atom supercell. At 1% doping, the nscf calculation converges very well but at 2% doping, the calculation stops at the band structure calculation point with no error. Somebody assist, what might be the problem. Attached is the input file. Regards. Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa.
ana2.nscf.in
Description: Binary data
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