Dear Eduardo and Ghosh, Prasenjit Ghosh wrote: > > > 2009/10/28 Eduardo Ariel Menendez Proupin <eariel99 at gmail.com > <mailto:eariel99 at gmail.com>> > > Hello, > I need to calculate plane averaged local potentials, and charges, > for a heterostructure. I.e., > V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy > > I think I can do it using PP to get V(x,y,z) in the 3D FFT grid and > a write a program that makes the average. Then I want to obtain the > macroscopic average, as defined in a triestine paper by Baldereschi, > Baroni and Resta PRL 61 ,734 (1988). > > Before spending one or two days writing the program and become sure > that is works fine, I would like to confirm that this is not already > implemented in PP or in other utility of Quantum-ESPRESSO. > > Hi Eduardo, > > The executable average.x can do the job........for the input file you > can see the example on Work function calculation...... > However, if you want to calculate the planar average of charge density, > you need to multiply it with the area of the xy plane, assuming you want > to plot along the z-direction.
I can confirm. I've been using that and it should give exactly the integral you wrote above. > > Also I think (I'm not sure) it works only if the z- is perpendicular to > the xy-plane. There is a variable that let's you chose the direction along which to plot the quantity (the other two are integrated up). Please read the header of PP/average.f90. Cheers, GS > > With regards, > Prasenjit. > > > > -- > PRASENJIT GHOSH, > POST-DOC, > ROOM NO: 265, MAIN BUILDING, > CM SECTION, ICTP, > STRADA COSTERIA 11, > TRIESTE, 34104, > ITALY > PHONE: +39 040 2240 369 (O) > +39 3807528672 (M) > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
