Dear Ali, Thanks a lot for your reply.
The work function value that I get without the dipole correction is 4.9 eV and the with dipole correction I get 5 eV and 4.8 eV if I take lower and higher potential value in the vacuum region. And I couldn't follow what you meant by 'without mixing_mode'. Won't the code take the default mixing_mode? And how does it help in this case? With regards, Niharika Joshi Project student, Department of Physics, IISER, Pune India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130415/ba577969/attachment.html
