[Pw_forum] SOC on surfaces: charge is wrong...

[Cyrille Barreteau]

Dear PWscf users,

I am trying to run pw.x inlcuding spin-orbit coupling
for a Febcc(100) surface (11 layers) and I am facing some problems.
After the first iteration the code stops with the following
error:

WARNING: integrated charge=    87.50803650, expected=    88.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Any idea for the origin of this mistake.

I have included below the corresponding input and output files.

 thanks in advance

     Cyrille


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