[Pw_forum] "charge is wrong"

[Hong-Jian Feng]

Dear Francesca Costanzo,


     I have just encountered the same problems couple days ago, and I found it had been caused by not turning the spin polarization on with odd electrons in my system. So I recommend  you to have a check on the number of electrons on your system in order to avoid the case.


Best regards,

Hong-Jian Feng
school of science
Beijing University of Aeronautics & Astronautics



发件人： Francesca Costanzo
发送时间： 2008-04-23 21:03:15
收件人： PWSCF Forum
抄送： 
主题： [Pw_forum] "charge is wrong"

Dear all,
I have a problem when I run the optimization geometry of
terthiophene on Si(001).

The error looks like:
-------------------------------------------------------------------------
WARNING: integrated charge=   476.79997686, expected=   490.00000000


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from electrons : error #         1
      charge is wrong

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
--------------------------------------------------------------
I have read in your forum that this error can be generated by a wrong 
pseudopotential.
I don't think is that the problem 
since  I have already optimized with the same conditions and the 
same pseudopotentials the dithiophene molecule on the Si(001) surface 
and the surface Si(001) such as.
May you suggest to me what should I pay attention to ?
best regards,
  Francesca Costanzo

-- 
Francesca Costanzo, Ph.D.
Dipartimento di Chimica Fisica ed Inorganica
Viale Risorgimento 4
40136 Bologna
tel.0039-051-2093710
fax 0039-051-2093690
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