Dear all, After trying for a few days I am still a bit puzzled by the "proper application" of the dipole correction. To test this I have made a sheet of graphene added hydrogen below and fluorine above. I then apply the following corrections:
tefield = .true. dipfield =.true. and eamp = 0.00 edir = 3 emaxpos = 0.80 !(=16 Angstrom) eopreg = 0.10 ! (=2 Angstrom) The cell is 20 A in total. As I shift the layer from 0% of the cell to 50% cell (whilst keeping above emaxpos at 80% and eopreg at 10% of the cell) the Fermi level shifts slightly (~0.2-0.5 eV difference) and the electrostatic potential (pp.x plot num 11 and then planar average using average.x as in the work-function example) is only "flat" in the vacuum region when the sample is about 3A from the bottom of the cell (i.e. the z coordinate of atoms has to be larger than 3 A). Reading the pw.x input I was under the impression that only emaxpos has to fall into the vacuum but is there also a "rule of thumb" for eopreg? Thanks in advance for your help! Best, Chris PS: I saw the related discussion, but it does not really answer this I think... http://qe-forge.org/pipermail/pw_forum/2009-December/089951.html -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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