Dear Alay, Thank you very much for your help!
I am able to use your method to select the appropriate plane and the number of points in that plane to be calculated using lapw5. I just not entirely sure that I correctly understood the rest of the procedure by reading the user’s guide. Since I need to calculate the electrostatic potential, is following method the correct approach? Is it also correct for spin polarized calculations? - Create the case.in5 file with the correct plane and number of points to be calculated - Set “iuntits” to ATU in case.in5 to get the values in Ry - Set “cnorm” to VAL in case.in5 - Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 from “case.clmval” to “case.vtotal” - Run lapw5 and get the values in case.rho Best regards, Marcelo > On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <alayab...@gmail.com> wrote: > > Hello Marcelo, > > You may do this by selecting an appropriate atom centered plane (with > reasonable width) and then setting npy = 1 in case.in5 before running lapw5. > See section 8.13.3 of the userguide for more details. > > Best Regards, > > Alay > > On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <marcelo.b.barb...@gmail.com > <mailto:marcelo.b.barb...@gmail.com>> wrote: > Dear Sirs, > > When comparing the formation energies of two charge states of an impurity in > a semiconductor as a function of the Fermi level, it is said that a > correction term must be added to align the electrostatic potential from the > supercell with the impurity (using a position far from the impurity) and from > a supercell of the pure bulk material with the same size (see e.g. DOI: > 10.1063/1.1682673). > > The electrostatic potential is calculated in LAPW0, but how can I find the > value corresponding to a specific position in my supercell? > > > Best regards, > Marcelo > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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