Dear Bolarinwa, It would be helpful if you had written what system you're talking about. As a rule of thumb, anyway, if you have a molecule physisorbed on a surface and you want to calculate this quantity you would calculate it like this: $\Delta n(*r*) = n_{whole-system}(*n*) - ( n_{molecule}(*r*) + n_{surface}( *r*) )$
You can refer to this other post from this Mailing List here: https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html I hope it helps you. * Marcelo Albuquerque* * Ph.D. Student* * Physics Institute* *Universidade Federal Fluminense (UFF)* * NiterĂ³i/RJ - Brasil* On Wed, Oct 28, 2020 at 8:02 AM Sherifdeen Bolarinwa wrote: > > Dear all, > > I am new to QE and currently trying to lay my hands on charge density > difference calculations. Using instructions from the mailing list and other > internet sources, I have been able to perform the charge density for the > composite and each of the constituent material using the same atomic > positions. Find my pp.x input below: > > &INPUTPP > prefix= 'beta' > plot_num= 0 > filplot= "CO-all.charge" > outdir= "./tmp" > / > > &PLOT > nfile= 1 > iflag= 3 > output_format= 6 > fileout= "CO_allcharge.cube" > filepp(1)= "CO-all.charge" > e1(1)= 1.0, e1(2)= 0.0, e1(3)= 0.0 > e2(1)= 0.0, e2(2)= 1.0, e2(3)= 0.0 > e3(1)= 0.0, e3(2)= 0.0, e3(3)= 1.0 > x0(1)= 0.0, x0(2)= 0.0, x0(3)= 0.0, > / > > What is not clear to me is how to now perform the difference. I would > appreciate a clear and stepwise guide. And subsequently, a suggestion of > any suitable application for making the isosurface plot. > > Thanks in anticipation. > Sherifdeen > MSc. Student, > King AbdulAziz University, Jeddah > Saudi Arabia > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 159, Issue 28 > ************************************** >
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