[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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