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
