Dear all, I am performing geometry optimization calculations on insulator LiF. For insulators with a gap, I read from the variable document and set ‘occupations = fixed’ in the input file (attached). However, at the end of one BFGS optimization step (contains 15 scf iterations), the error is followed (also attached):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong: smearing is needed
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The error is self-explained, and it can be fixed by ‘occupations = smearing’,
but it is conflict with what is said in the document.
So, how to fix the problem. Your comments or suggestions are much appreciated.
Regards
Evan
University of South China, China
lif.opt.inp
Description: Binary data
lif.opt.out
Description: Binary data
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