[Pw_forum] Average.x planar vs macroscopic average

meysam pazoki m_pazoki at physics.sharif.edu
Tue Apr 26 20:29:50 CEST 2011

Dear all

I follow the trend used in Work_Fct example of espresso for obtaining the
work function of my super cell.
I increase the vaccum layer of my super cell and by PP.x save the  V_bare +
V_H potential and use average.x for averaging.
But the  macroscopic and planar averages is not match at the borders of
supercell.(each of them converge to a different constant at the border)
Could you help me that my results is true or not?
and What is the diference between macroscopic and planar averages?
Thanks indeed for your consideration
Meysam Pazoki
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110426/49be979e/attachment.html>

More information about the users mailing list