[Pw_forum] nelup and neldw in Qespresso

[Shaptrishi Sharma]

Hi there,

I have 21 Hydrogen atoms in my system, which means my nuber of electrons
will be 21*1 - 21 electrons, thus the number of electrons are odd. Thus I
shall need to mention nspin as well as nelup and neldw. Thus I mention
  nspin = 2
 nelup = 21
neldw =21,
However the program has been crashed and in the output it is showing as
follows :

  task #        22
     from  system_checkin      : error #         1
      nelup out of range

Can anybody give me any suggestions?

Thanks
SS
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090910/87553c9a/attachment.html>