[Pw_forum] nscf not converging at high doping level

Winfred Mulwa mulwawinfred at gmail.com
Mon Mar 2 07:49:04 CET 2015


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.
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