[Pw_forum] charge is wrong
xzheng2 at ncsu.edu
xzheng2 at ncsu.edu
Sun Aug 20 19:36:40 CEST 2006
Dear all,
In my calculation,the following error happened:
===========================================================
WARNING: integrated charge= 186.30000000, expected= 187.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from electrons : error # 1
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
===========================================================
It stopped here. I am a new user of PWscf. I do not know what to do now.
Which parameter should I modify so that the calculation will continue,
please? Thank you very much!
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