[Pw_forum] error in the el-ph calculation

Jia-An Yan jiaanyan at gmail.com
Tue Oct 10 20:31:00 CEST 2006


Hi everyone,

I am running the el-phonon calculations for the Al in the example07. When I
get to the al.elph.in part, the program always stops at the third q-points
with an error message as follows:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         2
     from potinit : error #         1
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

and in the al.elph.out it says:

     The potential is recalculated from file :
     al.save/charge-density.xml


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from potinit : error #         1
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I use the original input file in the example. I don't know what causes such
error.
Can anyone here help me? Thanks!

Sincerely,
Jia-An Yan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061010/62c49594/attachment.html>


More information about the users mailing list